MMsINC Database Search


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MMsINC code: MMs00139166

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1cc(CNc2cc3c(nc2)cccc3)c(O)cc1

InChI:

InChI=1/C16H13ClN2O/c17-13-5-6-16(20)12(7-13)9-18-14-8-11-3-1-2-4-15(11)19-10-14/h1-8,10,18,20H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3839 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -3.91012	SlogP: 4.4723	Reactive groups: 0

Topological Properties
Globularity: 0.0706368	Sterimol/B1: 2.8812	Sterimol/B2: 4.30044	Sterimol/B3: 4.65363
Sterimol/B4: 4.91662	Sterimol/L: 16.2842

Surface and Volume Properties
Accessible surface: 517.875	Positive charged surface: 268.42	Negative charged surface: 243.919	Volume: 265.125
Hydrophobic surface: 438.38	Hydrophilic surface: 79.495

Pharmacophoric Properties
Hydrogen bond donors: 2	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.