4-N-[(Z)-[5-(cyclopenten-1-yl)thiophen-2-yl]methylideneamino]-5-nitropyrimidine-4,6-diamine
Formula:C14H14N6O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-N-[(Z)-[5-(cyclopenten-1-yl)thiophen-2-yl]methylideneamino]-5-nitropyrimidine-4,6-diamine is a drug-like molecule.
| MolName | 4-N-[(Z)-[5-(cyclopenten-1-yl)thiophen-2-yl]methylideneamino]-5-nitropyrimidine-4,6-diamine |
| MolecularFormula | C14H14N6O2S |
| Smiles | Nc(ncnc1N/N=C\c2ccc(C3=CCCC3)s2)c1[N+]([O-])=O |
| InChI | InChI=1S/C14H14N6O2S/c15-13-12(20(21)22)14(17-8-16-13)19-18-7-10-5-6-11(23-10)9-3-1-2-4-9/h3,5-8H,1-2,4H2,(H3,15,16,17,19) |
| InChIK | WHCPVRGBXRQWQQ-UHFFFAOYSA-N |
| TotalMolweight | 330.371 |
| Molweight | 330.371 |
| MonoisotopicMass | 330.089894 |
| CLogP | 3.3606 |
| CLogS | -4.844 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 247.38 |
| Relative PSA | 0.44854 |
| PolarSurfaceArea | 150.25 |
| Druglikeness | -5.3358 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-N-[(Z)-[5-(cyclopenten-1-yl)thiophen-2-yl]methylideneamino]-5-nitropyrimidine-4,6-diamine | 2 - 4-N-[(Z)-[5-(cyclopenten-1-yl)thiophen-2-yl]methylideneamino]-5-nitropyrimidine-4,6-diamine
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