MMsINC Database Search


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

MMsINC code: MMs02656802

Type: Neutral
Formula: C₁₈H₁₂N₄

SMILES:

n1c2c(nc(c1-c1ccccc1)-c1ccccc1)ncnc2

InChI:

InChI=1/C18H12N4/c1-3-7-13(8-4-1)16-17(14-9-5-2-6-10-14)22-18-15(21-16)11-19-12-20-18/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.815 kcal/mol

Physical Properties
Molecular Weight: 284.322 g/mol	logS: -5.61436	SlogP: 3.7538	Reactive groups: 0

Topological Properties
Globularity: 0.0454002	Sterimol/B1: 2.62728	Sterimol/B2: 3.04104	Sterimol/B3: 3.35902
Sterimol/B4: 8.7738	Sterimol/L: 13.1632

Surface and Volume Properties
Accessible surface: 490.364	Positive charged surface: 300.138	Negative charged surface: 184.969	Volume: 272.25
Hydrophobic surface: 382.447	Hydrophilic surface: 107.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.