MMsINC Database Search


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MMsINC code: MMs02707489

Type: Neutral
Formula: C₁₇H₁₁ClN₂O

SMILES:

Clc1cc2NC(=O)/C(/c2cc1)=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H11ClN2O/c18-11-5-6-13-14(17(21)20-16(13)8-11)7-10-9-19-15-4-2-1-3-12(10)15/h1-9,19H,(H,20,21)/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6783 kcal/mol

Physical Properties
Molecular Weight: 294.741 g/mol	logS: -5.01687	SlogP: 4.314	Reactive groups: 0

Topological Properties
Globularity: 0.0296866	Sterimol/B1: 2.097	Sterimol/B2: 2.44759	Sterimol/B3: 3.61622
Sterimol/B4: 5.85468	Sterimol/L: 16.8016

Surface and Volume Properties
Accessible surface: 496.816	Positive charged surface: 239.773	Negative charged surface: 251.887	Volume: 265
Hydrophobic surface: 395.373	Hydrophilic surface: 101.443

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.