MMsINC Database Search


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

MMsINC code: MMs01754787

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1c(cc(nc1NCCc1ccccc1)C#N)-c1ccccc1

InChI:

InChI=1/C19H16N4/c20-14-17-13-18(16-9-5-2-6-10-16)23-19(22-17)21-12-11-15-7-3-1-4-8-15/h1-10,13H,11-12H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2324 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.41434	SlogP: 3.66985	Reactive groups: 0

Topological Properties
Globularity: 0.0326288	Sterimol/B1: 3.61719	Sterimol/B2: 3.61801	Sterimol/B3: 4.86342
Sterimol/B4: 6.54315	Sterimol/L: 18.5979

Surface and Volume Properties
Accessible surface: 596.712	Positive charged surface: 337.412	Negative charged surface: 253.071	Volume: 305.125
Hydrophobic surface: 450.801	Hydrophilic surface: 145.911

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.