MMsINC Database Search


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MMsINC code: MMs00833002

Type: Tautomer
Formula: C₁₉H₁₉ClN₄

SMILES:

Clc1cc2c(nc(nc2-c2ccccc2)N2CCN(CC2)C)cc1

InChI:

InChI=1/C19H19ClN4/c1-23-9-11-24(12-10-23)19-21-17-8-7-15(20)13-16(17)18(22-19)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.237 kcal/mol

Physical Properties
Molecular Weight: 338.842 g/mol	logS: -5.83977	SlogP: 3.702	Reactive groups: 0

Topological Properties
Globularity: 0.0372311	Sterimol/B1: 2.90575	Sterimol/B2: 3.28884	Sterimol/B3: 4.9224
Sterimol/B4: 7.26626	Sterimol/L: 15.4441

Surface and Volume Properties
Accessible surface: 589.432	Positive charged surface: 373.917	Negative charged surface: 206.934	Volume: 321.5
Hydrophobic surface: 544.188	Hydrophilic surface: 45.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00833001
CHEMDIV-ZINC00106114