MMsINC Database Search


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MMsINC code: MMs00135388

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C13H11ClN2O/c1-9-8-11(14)2-3-12(9)16-13(17)10-4-6-15-7-5-10/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7009 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -2.99149	SlogP: 3.29572	Reactive groups: 0

Topological Properties
Globularity: 0.0194559	Sterimol/B1: 2.01135	Sterimol/B2: 2.1288	Sterimol/B3: 2.86748
Sterimol/B4: 6.60129	Sterimol/L: 14.7046

Surface and Volume Properties
Accessible surface: 450.752	Positive charged surface: 248.277	Negative charged surface: 202.475	Volume: 228
Hydrophobic surface: 405.936	Hydrophilic surface: 44.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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.