MMsINC Database Search


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MMsINC code: MMs02647699

Type: Neutral
Formula: C₁₃H₇ClN₂O₃

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H7ClN2O3/c14-9-3-6-12-11(7-9)15-13(19-12)8-1-4-10(5-2-8)16(17)18/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7444 kcal/mol

Physical Properties
Molecular Weight: 274.663 g/mol	logS: -6.22507	SlogP: 4.0564	Reactive groups: 0

Topological Properties
Globularity: 1.15735e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09945	Sterimol/B3: 2.79804
Sterimol/B4: 5.11716	Sterimol/L: 16.1704

Surface and Volume Properties
Accessible surface: 463.391	Positive charged surface: 179.142	Negative charged surface: 284.249	Volume: 228
Hydrophobic surface: 341.861	Hydrophilic surface: 121.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.