MMsINC Database Search


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

MMsINC code: MMs02862939

Type: Neutral
Formula: C₇H₆N₂

SMILES:

[nH]1c2c(ccnc2)cc1

InChI:

InChI=1/C7H6N2/c1-3-8-5-7-6(1)2-4-9-7/h1-5,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9394 kcal/mol

Physical Properties
Molecular Weight: 118.139 g/mol	logS: -0.41664	SlogP: 1.5629	Reactive groups: 0

Topological Properties
Globularity: 2.14462e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09786	Sterimol/B3: 2.54061
Sterimol/B4: 5.37974	Sterimol/L: 9.62069

Surface and Volume Properties
Accessible surface: 289.358	Positive charged surface: 188.768	Negative charged surface: 95.5775	Volume: 118.375
Hydrophobic surface: 218.638	Hydrophilic surface: 70.72

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