MMsINC Database Search


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MMsINC code: MMs00846551

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2nccc(c2)C)ccc1

InChI:

InChI=1/C13H12ClN3O/c1-9-5-6-15-12(7-9)17-13(18)16-11-4-2-3-10(14)8-11/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7051 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -3.51338	SlogP: 3.68742	Reactive groups: 0

Topological Properties
Globularity: 0.0178797	Sterimol/B1: 2.65681	Sterimol/B2: 3.03037	Sterimol/B3: 3.25476
Sterimol/B4: 5.04845	Sterimol/L: 16.3902

Surface and Volume Properties
Accessible surface: 485.322	Positive charged surface: 274.741	Negative charged surface: 210.581	Volume: 237.5
Hydrophobic surface: 407.535	Hydrophilic surface: 77.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.