(3E)-1-(3,4-dichlorophenyl)-3-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)urea
Formula:C19H13N5OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-1-(3,4-dichlorophenyl)-3-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)urea is a drug-like molecule.
| MolName | (3E)-1-(3,4-dichlorophenyl)-3-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)urea |
| MolecularFormula | C19H13N5OCl2 |
| Smiles | O=C(Nc(cc1)cc(Cl)c1Cl)/N=C1/N=C2N=CC=CN2Cc2c1cccc2 |
| InChI | InChI=1S/C19H13Cl2N5O/c20-15-7-6-13(10-16(15)21)23-19(27)25-17-14-5-2-1-4-12(14)11-26-9-3-8-22-18(26)24-17/h1-10H,11H2,(H,23,27) |
| InChIK | OXHLDPUJOUYMCH-UHFFFAOYSA-N |
| TotalMolweight | 398.252 |
| Molweight | 398.252 |
| MonoisotopicMass | 397.049714 |
| CLogP | 3.5592 |
| CLogS | -6.428 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 287.33 |
| Relative PSA | 0.2178 |
| PolarSurfaceArea | 69.42 |
| Druglikeness | 3.6435 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 1 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Amides | 1 |
| BasicNitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (3E)-1-(3,4-dichlorophenyl)-3-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)urea | 2 - (3E)-1-(3,4-dichlorophenyl)-3-(11H-pyrimido[1,2-b][2,4]benzodiazepin-6-ylidene)urea
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off