MMsINC Database Search


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MMsINC code: MMs01120055

Type: Tautomer
Formula: C₁₈H₁₃N₃

SMILES:

[nH]1c2c(nc1/C(=C/C=C\c1ccccc1)/C#N)cccc2

InChI:

InChI=1/C18H13N3/c19-13-15(10-6-9-14-7-2-1-3-8-14)18-20-16-11-4-5-12-17(16)21-18/h1-12H,(H,20,21)/b9-6-,15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9393 kcal/mol

Physical Properties
Molecular Weight: 271.323 g/mol	logS: -5.40336	SlogP: 4.18328	Reactive groups: 0

Topological Properties
Globularity: 0.0241822	Sterimol/B1: 2.55454	Sterimol/B2: 2.78955	Sterimol/B3: 3.05202
Sterimol/B4: 8.96608	Sterimol/L: 14.9747

Surface and Volume Properties
Accessible surface: 522.531	Positive charged surface: 274.655	Negative charged surface: 247.876	Volume: 273.375
Hydrophobic surface: 426.969	Hydrophilic surface: 95.562

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01120054
CHEMSTAR-ZINC04579364