MMsINC Database Search


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MMsINC code: MMs00654569

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1ccccc1CC(=O)Nc1ncccc1

InChI:

InChI=1/C13H11ClN2O/c14-11-6-2-1-5-10(11)9-13(17)16-12-7-3-4-8-15-12/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)=50.532 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -3.20375	SlogP: 2.91617	Reactive groups: 0

Topological Properties
Globularity: 0.0818777	Sterimol/B1: 2.42358	Sterimol/B2: 3.97627	Sterimol/B3: 4.02417
Sterimol/B4: 5.94822	Sterimol/L: 14.3138

Surface and Volume Properties
Accessible surface: 465.474	Positive charged surface: 260.04	Negative charged surface: 205.434	Volume: 227.375
Hydrophobic surface: 412.288	Hydrophilic surface: 53.186

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.