MMsINC Database Search


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

MMsINC code: MMs01230029

Type: Neutral
Formula: C₁₃H₇N₃

SMILES:

n1c2c(ccc1)c(cc1c2nccc1)C#N

InChI:

InChI=1/C13H7N3/c14-8-10-7-9-3-1-5-15-12(9)13-11(10)4-2-6-16-13/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5695 kcal/mol

Physical Properties
Molecular Weight: 205.22 g/mol	logS: -2.91289	SlogP: 2.65468	Reactive groups: 0

Topological Properties
Globularity: 1.43028e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09908	Sterimol/B3: 4.26852
Sterimol/B4: 6.09679	Sterimol/L: 12.022

Surface and Volume Properties
Accessible surface: 394.458	Positive charged surface: 229.437	Negative charged surface: 153.95	Volume: 197.625
Hydrophobic surface: 286.013	Hydrophilic surface: 108.445

Pharmacophoric Properties
Hydrogen bond donors: 0	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.