MMsINC Database Search


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MMsINC code: MMs00834853

Type: Tautomer
Formula: C₁₉H₁₄N₄

SMILES:

n12c(nc3c1cccc3)-c1c(NC2c2ncccc2)cccc1

InChI:

InChI=1/C19H14N4/c1-2-8-14-13(7-1)18-22-15-9-3-4-11-17(15)23(18)19(21-14)16-10-5-6-12-20-16/h1-12,19,21H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8726 kcal/mol

Physical Properties
Molecular Weight: 298.349 g/mol	logS: -4.87296	SlogP: 4.1662	Reactive groups: 0

Topological Properties
Globularity: 0.148595	Sterimol/B1: 2.18497	Sterimol/B2: 2.53259	Sterimol/B3: 4.72673
Sterimol/B4: 8.87727	Sterimol/L: 13.7454

Surface and Volume Properties
Accessible surface: 518.989	Positive charged surface: 314.521	Negative charged surface: 204.467	Volume: 288.125
Hydrophobic surface: 472.807	Hydrophilic surface: 46.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00834852
CHEMDIV-ZINC00148659