MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02105989

Type: Neutral
Formula: C₁₂H₇Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1-c1nc2ncccc2n1O

InChI:

InChI=1/C12H7Cl2N3O/c13-7-3-4-8(9(14)6-7)12-16-11-10(17(12)18)2-1-5-15-11/h1-6,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5474 kcal/mol

Physical Properties
Molecular Weight: 280.114 g/mol	logS: -5.5522	SlogP: 3.6424	Reactive groups: 0

Topological Properties
Globularity: 0.0412787	Sterimol/B1: 2.77726	Sterimol/B2: 3.14997	Sterimol/B3: 3.67756
Sterimol/B4: 4.824	Sterimol/L: 14.9878

Surface and Volume Properties
Accessible surface: 453.11	Positive charged surface: 199.792	Negative charged surface: 253.318	Volume: 227.125
Hydrophobic surface: 370.785	Hydrophilic surface: 82.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.