MMsINC Database Search


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MMsINC code: MMs00488719

Type: Neutral
Formula: C₉H₇ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(on1)C

InChI:

InChI=1/C9H7ClN2O/c1-6-11-9(12-13-6)7-2-4-8(10)5-3-7/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2237 kcal/mol

Physical Properties
Molecular Weight: 194.621 g/mol	logS: -4.07849	SlogP: 2.69842	Reactive groups: 0

Topological Properties
Globularity: 0.00866458	Sterimol/B1: 2.09897	Sterimol/B2: 2.5119	Sterimol/B3: 3.48085
Sterimol/B4: 4.13294	Sterimol/L: 13.597

Surface and Volume Properties
Accessible surface: 380.605	Positive charged surface: 167.918	Negative charged surface: 212.687	Volume: 171
Hydrophobic surface: 324.536	Hydrophilic surface: 56.069

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.