MMsINC Database Search


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MMsINC code: MMs00838972

Type: Tautomer
Formula: C₁₉H₁₄N₄

SMILES:

n12c(nc3c1cccc3)-c1c(NC2c2ccncc2)cccc1

InChI:

InChI=1/C19H14N4/c1-2-6-15-14(5-1)19-22-16-7-3-4-8-17(16)23(19)18(21-15)13-9-11-20-12-10-13/h1-12,18,21H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4296 kcal/mol

Physical Properties
Molecular Weight: 298.349 g/mol	logS: -4.72004	SlogP: 4.1662	Reactive groups: 0

Topological Properties
Globularity: 0.150006	Sterimol/B1: 2.67265	Sterimol/B2: 3.36328	Sterimol/B3: 4.36521
Sterimol/B4: 8.47009	Sterimol/L: 13.6758

Surface and Volume Properties
Accessible surface: 512.675	Positive charged surface: 321.683	Negative charged surface: 190.992	Volume: 288.875
Hydrophobic surface: 450.557	Hydrophilic surface: 62.118

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:

MMs00838971
CHEMDIV-ZINC00203635