MMsINC Database Search


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MMsINC code: MMs00043088

Type: Neutral
Formula: C₁₂H₇ClN₂O

SMILES:

Clc1ccc(Oc2ncc(cc2)C#N)cc1

InChI:

InChI=1/C12H7ClN2O/c13-10-2-4-11(5-3-10)16-12-6-1-9(7-14)8-15-12/h1-6,8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0356 kcal/mol

Physical Properties
Molecular Weight: 230.654 g/mol	logS: -3.30593	SlogP: 3.39898	Reactive groups: 0

Topological Properties
Globularity: 0.0935569	Sterimol/B1: 2.48647	Sterimol/B2: 2.80979	Sterimol/B3: 4.24433
Sterimol/B4: 4.91766	Sterimol/L: 14.6352

Surface and Volume Properties
Accessible surface: 433.447	Positive charged surface: 210.642	Negative charged surface: 222.805	Volume: 206.375
Hydrophobic surface: 347.05	Hydrophilic surface: 86.397

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.