MMsINC Database Search


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MMsINC code: MMs00107142

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccncc1

InChI:

InChI=1/C13H11ClN2O/c14-11-3-1-10(2-4-11)9-13(17)16-12-5-7-15-8-6-12/h1-8H,9H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6933 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -2.89249	SlogP: 2.91617	Reactive groups: 0

Topological Properties
Globularity: 0.0829235	Sterimol/B1: 2.4202	Sterimol/B2: 4.01487	Sterimol/B3: 4.1975
Sterimol/B4: 4.80751	Sterimol/L: 15.3052

Surface and Volume Properties
Accessible surface: 462.175	Positive charged surface: 274.112	Negative charged surface: 188.063	Volume: 228.375
Hydrophobic surface: 407.943	Hydrophilic surface: 54.232

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.