MMsINC Database Search


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MMsINC code: MMs00009831

Type: Neutral
Formula: C₆H₄ClNO₃

SMILES:

Clc1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2017 kcal/mol

Physical Properties
Molecular Weight: 173.555 g/mol	logS: -2.54745	SlogP: 1.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0114539	Sterimol/B1: 2.19254	Sterimol/B2: 2.20974	Sterimol/B3: 3.42917
Sterimol/B4: 4.51153	Sterimol/L: 9.87354

Surface and Volume Properties
Accessible surface: 315.146	Positive charged surface: 108.143	Negative charged surface: 207.003	Volume: 132.75
Hydrophobic surface: 195.035	Hydrophilic surface: 120.111

Pharmacophoric Properties
Hydrogen bond donors: 1	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.