N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-7H-purin-6-amine
Formula:C16H17N7Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-7H-purin-6-amine is a drug-like molecule.
| MolName | N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-7H-purin-6-amine |
| MolecularFormula | C16H17N7Cl2 |
| Smiles | ClCCN(CCCl)c1ccc(/C=N\Nc2ncnc3c2[nH]cn3)cc1 |
| InChI | InChI=1S/C16H17Cl2N7/c17-5-7-25(8-6-18)13-3-1-12(2-4-13)9-23-24-16-14-15(20-10-19-14)21-11-22-16/h1-4,9-11H,5-8H2,(H2,19,20,21,22,24) |
| InChIK | YFRKSLCNXXIEFE-UHFFFAOYSA-N |
| TotalMolweight | 378.266 |
| Molweight | 378.266 |
| MonoisotopicMass | 377.092247 |
| CLogP | 4.6792 |
| CLogS | -5.164 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 285.87 |
| Relative PSA | 0.25683 |
| PolarSurfaceArea | 82.09 |
| Druglikeness | 6.2445 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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