MMsINC Database Search


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MMsINC code: MMs00063779

Type: Tautomer
Formula: C₂₀H₁₂ClN₃

SMILES:

Clc1cc(ccc1)C=1n2c(nc3c2cccc3)-c2c(N=1)cccc2

InChI:

InChI=1/C20H12ClN3/c21-14-7-5-6-13(12-14)19-22-16-9-2-1-8-15(16)20-23-17-10-3-4-11-18(17)24(19)20/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.74 kcal/mol

Physical Properties
Molecular Weight: 329.79 g/mol	logS: -7.54688	SlogP: 5.2967	Reactive groups: 0

Topological Properties
Globularity: 0.0572538	Sterimol/B1: 3.33669	Sterimol/B2: 4.21822	Sterimol/B3: 5.37603
Sterimol/B4: 6.23064	Sterimol/L: 13.9916

Surface and Volume Properties
Accessible surface: 535.538	Positive charged surface: 257.757	Negative charged surface: 277.781	Volume: 303.125
Hydrophobic surface: 502.766	Hydrophilic surface: 32.772

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Parent related molecule:

MMs00063778
ASINEX-ZINC00044895