MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03653600

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1c(cc(-c2cc(ccc2C)C)c(C#N)c1N)-c1ncccc1

InChI:

InChI=1/C19H16N4/c1-12-6-7-13(2)14(9-12)15-10-18(17-5-3-4-8-22-17)23-19(21)16(15)11-20/h3-10H,1-2H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9961 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -4.98987	SlogP: 3.88132	Reactive groups: 0

Topological Properties
Globularity: 0.111648	Sterimol/B1: 2.43613	Sterimol/B2: 2.4759	Sterimol/B3: 5.77745
Sterimol/B4: 8.30709	Sterimol/L: 14.8239

Surface and Volume Properties
Accessible surface: 558.809	Positive charged surface: 338.945	Negative charged surface: 217.95	Volume: 300.75
Hydrophobic surface: 413.976	Hydrophilic surface: 144.833

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:

Ions/Tautomers related molecules: no related molecules available.