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MMsINC code: MMs00849460

Type: Tautomer
Formula: C₁₉H₁₆N₄

SMILES:

n12c(nc(-c3ncccc3)c1Nc1ccccc1)C=CC=C2C

InChI:

InChI=1/C19H16N4/c1-14-8-7-12-17-22-18(16-11-5-6-13-20-16)19(23(14)17)21-15-9-3-2-4-10-15/h2-13,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.84 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -3.9593	SlogP: 4.5763	Reactive groups: 0

Topological Properties
Globularity: 0.172856	Sterimol/B1: 2.63519	Sterimol/B2: 4.79139	Sterimol/B3: 5.47862
Sterimol/B4: 6.50348	Sterimol/L: 13.6223

Surface and Volume Properties
Accessible surface: 537.773	Positive charged surface: 318.647	Negative charged surface: 219.125	Volume: 298.75
Hydrophobic surface: 506.625	Hydrophilic surface: 31.148

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00849459
CHEMDIV-ZINC00319876