MMsINC Database Search


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MMsINC code: MMs00114939

Type: Tautomer
Formula: C₁₅H₁₄N₂

SMILES:

n1c2c(n(C)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C15H14N2/c1-17-14-10-6-5-9-13(14)16-15(17)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1294 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -3.33334	SlogP: 3.52327	Reactive groups: 0

Topological Properties
Globularity: 0.126194	Sterimol/B1: 2.11742	Sterimol/B2: 3.63698	Sterimol/B3: 3.85748
Sterimol/B4: 6.69548	Sterimol/L: 13.0474

Surface and Volume Properties
Accessible surface: 449.013	Positive charged surface: 276.921	Negative charged surface: 172.092	Volume: 233.5
Hydrophobic surface: 428.449	Hydrophilic surface: 20.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00114938
ASINEX-ZINC00305696