MMsINC Database Search


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

MMsINC code: MMs02280063

Type: Neutral
Formula: C₁₂H₈N₄

SMILES:

n1c2ncccc2cnc1-c1cccnc1

InChI:

InChI=1/C12H8N4/c1-3-9(7-13-5-1)12-15-8-10-4-2-6-14-11(10)16-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3221 kcal/mol

Physical Properties
Molecular Weight: 208.224 g/mol	logS: -3.54086	SlogP: 2.0868	Reactive groups: 0

Topological Properties
Globularity: 5.27159e-07	Sterimol/B1: 2.09788	Sterimol/B2: 2.10222	Sterimol/B3: 3.61707
Sterimol/B4: 4.42231	Sterimol/L: 14.0667

Surface and Volume Properties
Accessible surface: 405.468	Positive charged surface: 278.697	Negative charged surface: 115.7	Volume: 200.5
Hydrophobic surface: 339.235	Hydrophilic surface: 66.233

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.