MMsINC Database Search


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MMsINC code: MMs02009008

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₂

SMILES:

Clc1cc2nc([nH]c2cc1)C(C(=O)c1ccc(OC)cc1)C#N

InChI:

InChI=1/C17H12ClN3O2/c1-23-12-5-2-10(3-6-12)16(22)13(9-19)17-20-14-7-4-11(18)8-15(14)21-17/h2-8,13H,1H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2964 kcal/mol

Physical Properties
Molecular Weight: 325.755 g/mol	logS: -4.80728	SlogP: 3.71498	Reactive groups: 0

Topological Properties
Globularity: 0.0665912	Sterimol/B1: 3.72132	Sterimol/B2: 3.87395	Sterimol/B3: 4.64114
Sterimol/B4: 5.30455	Sterimol/L: 18.3622

Surface and Volume Properties
Accessible surface: 566.284	Positive charged surface: 277.293	Negative charged surface: 288.991	Volume: 290.875
Hydrophobic surface: 426.175	Hydrophilic surface: 140.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.