MMsINC Database Search


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MMsINC code: MMs02233701

Type: Neutral
Formula: C₁₉H₁₃ClN₂O

SMILES:

Clc1ccccc1C(=O)Nc1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C19H13ClN2O/c20-16-7-3-1-6-14(16)19(23)21-12-9-10-18-15(11-12)13-5-2-4-8-17(13)22-18/h1-11,22H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3116 kcal/mol

Physical Properties
Molecular Weight: 320.779 g/mol	logS: -6.22574	SlogP: 5.2268	Reactive groups: 0

Topological Properties
Globularity: 0.0149697	Sterimol/B1: 2.37322	Sterimol/B2: 2.54706	Sterimol/B3: 3.85389
Sterimol/B4: 7.68461	Sterimol/L: 16.9917

Surface and Volume Properties
Accessible surface: 539.285	Positive charged surface: 257.651	Negative charged surface: 271.446	Volume: 294.875
Hydrophobic surface: 488.674	Hydrophilic surface: 50.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.