MMsINC Database Search


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MMsINC code: MMs00832178

Type: Neutral
Formula: C₁₃H₁₃ClN₂O

SMILES:

Clc1cc2c3c([nH]c2cc1)C(CCC3)C(=O)N

InChI:

InChI=1/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8781 kcal/mol

Physical Properties
Molecular Weight: 248.713 g/mol	logS: -3.651	SlogP: 2.72647	Reactive groups: 0

Topological Properties
Globularity: 0.0469569	Sterimol/B1: 2.75873	Sterimol/B2: 2.96822	Sterimol/B3: 3.24064
Sterimol/B4: 5.5528	Sterimol/L: 13.394

Surface and Volume Properties
Accessible surface: 438.301	Positive charged surface: 250.51	Negative charged surface: 181.98	Volume: 225.625
Hydrophobic surface: 326.805	Hydrophilic surface: 111.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.