MMsINC Database Search


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

MMsINC code: MMs02675598

Type: Neutral
Formula: C₈H₆N₄

SMILES:

N(NC#N)(C#N)c1ccccc1

InChI:

InChI=1/C8H6N4/c9-6-11-12(7-10)8-4-2-1-3-5-8/h1-5,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8613 kcal/mol

Physical Properties
Molecular Weight: 158.164 g/mol	logS: -1.6393	SlogP: 0.959768	Reactive groups: 0

Topological Properties
Globularity: 0.0546058	Sterimol/B1: 2.71679	Sterimol/B2: 3.28636	Sterimol/B3: 3.5341
Sterimol/B4: 5.17663	Sterimol/L: 10.9239

Surface and Volume Properties
Accessible surface: 351.288	Positive charged surface: 167.595	Negative charged surface: 183.693	Volume: 154.625
Hydrophobic surface: 180.111	Hydrophilic surface: 171.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.