MMsINC Database Search


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MMsINC code: MMs00330280

Type: Tautomer
Formula: C₁₇H₁₄N₂

SMILES:

n1c2c(n(CC#C)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H14N2/c1-2-12-19-16-11-7-6-10-15(16)18-17(19)13-14-8-4-3-5-9-14/h1,3-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6946 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -4.25199	SlogP: 3.52668	Reactive groups: 0

Topological Properties
Globularity: 0.154656	Sterimol/B1: 2.077	Sterimol/B2: 2.37753	Sterimol/B3: 4.98036
Sterimol/B4: 7.28588	Sterimol/L: 13.0187

Surface and Volume Properties
Accessible surface: 472.121	Positive charged surface: 263.261	Negative charged surface: 208.86	Volume: 260
Hydrophobic surface: 433.058	Hydrophilic surface: 39.063

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:

MMs00330279
ASINEX-ZINC04385617