MMsINC Database Search


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MMsINC code: MMs00664791

Type: Neutral
Formula: C₂₀H₁₂ClN₃O₃

SMILES:

Clc1ccc(Oc2nc(nc3c2cccc3)-c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C20H12ClN3O3/c21-14-8-10-16(11-9-14)27-20-17-6-1-2-7-18(17)22-19(23-20)13-4-3-5-15(12-13)24(25)26/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7744 kcal/mol

Physical Properties
Molecular Weight: 377.787 g/mol	logS: -8.43857	SlogP: 5.6507	Reactive groups: 0

Topological Properties
Globularity: 0.0636684	Sterimol/B1: 3.51372	Sterimol/B2: 3.8088	Sterimol/B3: 6.22328
Sterimol/B4: 7.07231	Sterimol/L: 14.9274

Surface and Volume Properties
Accessible surface: 588.954	Positive charged surface: 258.9	Negative charged surface: 318.626	Volume: 328.125
Hydrophobic surface: 489.722	Hydrophilic surface: 99.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.