MMsINC Database Search


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MMsINC code: MMs00017237

Type: Neutral
Formula: C₇H₇ClN₂O₂

SMILES:

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

InChI:

InChI=1/C7H7ClN2O2/c1-9-6-4-5(8)2-3-7(6)10(11)12/h2-4,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0815 kcal/mol

Physical Properties
Molecular Weight: 186.598 g/mol	logS: -2.70586	SlogP: 2.2899	Reactive groups: 0

Topological Properties
Globularity: 0.0309148	Sterimol/B1: 2.40034	Sterimol/B2: 2.44528	Sterimol/B3: 5.04322
Sterimol/B4: 5.45055	Sterimol/L: 9.98502

Surface and Volume Properties
Accessible surface: 350.244	Positive charged surface: 161.235	Negative charged surface: 189.009	Volume: 157.625
Hydrophobic surface: 262.113	Hydrophilic surface: 88.131

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