MMsINC Database Search


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MMsINC code: MMs00413306

Type: Tautomer
Formula: C₁₉H₁₄N₄

SMILES:

[nH]1c2c(cccc2)c(\C=C(/C#N)\c2[nH]c3c(n2)cccc3)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2662 kcal/mol

Physical Properties
Molecular Weight: 298.349 g/mol	logS: -4.87393	SlogP: 4.4168	Reactive groups: 0

Topological Properties
Globularity: 0.0384865	Sterimol/B1: 2.11005	Sterimol/B2: 2.14559	Sterimol/B3: 4.50399
Sterimol/B4: 7.8561	Sterimol/L: 16.7948

Surface and Volume Properties
Accessible surface: 544.922	Positive charged surface: 289.872	Negative charged surface: 249.514	Volume: 292
Hydrophobic surface: 436.116	Hydrophilic surface: 108.806

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

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Parent related molecule:

MMs00413305
ASINEX-ZINC04957395