MMsINC Database Search


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MMsINC code: MMs00621988

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1cc(ccc1C(=O)Nc1ccncc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1105 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -3.30494	SlogP: 3.29572	Reactive groups: 0

Topological Properties
Globularity: 0.0183448	Sterimol/B1: 2.48292	Sterimol/B2: 2.95094	Sterimol/B3: 3.36173
Sterimol/B4: 5.30116	Sterimol/L: 14.4446

Surface and Volume Properties
Accessible surface: 459.352	Positive charged surface: 269.541	Negative charged surface: 189.811	Volume: 226
Hydrophobic surface: 414.083	Hydrophilic surface: 45.269

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.