MMsINC Database Search


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MMsINC code: MMs03352387

Type: Neutral
Formula: C₇H₇ClN₂O

SMILES:

Clc1cc(N(N=O)C)ccc1

InChI:

InChI=1/C7H7ClN2O/c1-10(9-11)7-4-2-3-6(8)5-7/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5896 kcal/mol

Physical Properties
Molecular Weight: 170.599 g/mol	logS: -2.34898	SlogP: 2.4576	Reactive groups: 0

Topological Properties
Globularity: 0.0183343	Sterimol/B1: 2.09685	Sterimol/B2: 2.51288	Sterimol/B3: 4.01141
Sterimol/B4: 4.62777	Sterimol/L: 10.1776

Surface and Volume Properties
Accessible surface: 335.039	Positive charged surface: 144.643	Negative charged surface: 190.395	Volume: 150
Hydrophobic surface: 334.336	Hydrophilic surface: 0.70299999999997

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.