MMsINC Database Search


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MMsINC code: MMs00337981

Type: Tautomer
Formula: C₁₉H₁₄N₄

SMILES:

[nH]1c2cc(ccc2nc1/C(=C\c1c2c([nH]c1)cccc2)/C#N)C

InChI:

InChI=1/C19H14N4/c1-12-6-7-17-18(8-12)23-19(22-17)13(10-20)9-14-11-21-16-5-3-2-4-15(14)16/h2-9,11,21H,1H3,(H,22,23)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2373 kcal/mol

Physical Properties
Molecular Weight: 298.349 g/mol	logS: -5.03446	SlogP: 4.4168	Reactive groups: 0

Topological Properties
Globularity: 0.00621523	Sterimol/B1: 2.46584	Sterimol/B2: 2.56531	Sterimol/B3: 4.6599
Sterimol/B4: 5.37633	Sterimol/L: 18.0197

Surface and Volume Properties
Accessible surface: 553.302	Positive charged surface: 292.101	Negative charged surface: 255.144	Volume: 292.5
Hydrophobic surface: 420.151	Hydrophilic surface: 133.151

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00337980
ASINEX-ZINC04454007