MMsINC Database Search


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MMsINC code: MMs00073475

Type: Tautomer
Formula: C₁₉H₁₅N₅

SMILES:

n12c(nc3c1cccc3)C(C#N)=C(C=C2NCc1ncccc1)C

InChI:

InChI=1/C19H15N5/c1-13-10-18(22-12-14-6-4-5-9-21-14)24-17-8-3-2-7-16(17)23-19(24)15(13)11-20/h2-10,22H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.566 kcal/mol

Physical Properties
Molecular Weight: 313.364 g/mol	logS: -3.93294	SlogP: 3.59658	Reactive groups: 0

Topological Properties
Globularity: 0.0542485	Sterimol/B1: 2.15756	Sterimol/B2: 3.58576	Sterimol/B3: 3.75795
Sterimol/B4: 10.7541	Sterimol/L: 15.943

Surface and Volume Properties
Accessible surface: 566.289	Positive charged surface: 322.585	Negative charged surface: 243.704	Volume: 306.5
Hydrophobic surface: 455.325	Hydrophilic surface: 110.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00073474
ASINEX-ZINC00091797