MMsINC Database Search


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MMsINC code: MMs01643289

Type: Neutral
Formula: C₂₁H₁₄ClNO

SMILES:

Clc1cc2c(nc(cc2-c2ccccc2)-c2ccccc2O)cc1

InChI:

InChI=1/C21H14ClNO/c22-15-10-11-19-18(12-15)17(14-6-2-1-3-7-14)13-20(23-19)16-8-4-5-9-21(16)24/h1-13,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.253 kcal/mol

Physical Properties
Molecular Weight: 331.802 g/mol	logS: -7.16732	SlogP: 5.9278	Reactive groups: 0

Topological Properties
Globularity: 0.0333597	Sterimol/B1: 2.59504	Sterimol/B2: 3.04497	Sterimol/B3: 3.12352
Sterimol/B4: 9.27657	Sterimol/L: 14.5642

Surface and Volume Properties
Accessible surface: 565.898	Positive charged surface: 261.552	Negative charged surface: 290.409	Volume: 315.375
Hydrophobic surface: 512.565	Hydrophilic surface: 53.333

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.