MMsINC Database Search


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

MMsINC code: MMs02103555

Type: Neutral
Formula: C₁₁H₇N₅

SMILES:

n1cn(nc1)C(C#N)c1ccccc1C#N

InChI:

InChI=1/C11H7N5/c12-5-9-3-1-2-4-10(9)11(6-13)16-8-14-7-15-16/h1-4,7-8,11H/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8982 kcal/mol

Physical Properties
Molecular Weight: 209.212 g/mol	logS: -2.37359	SlogP: 1.35827	Reactive groups: 0

Topological Properties
Globularity: 0.254356	Sterimol/B1: 3.24977	Sterimol/B2: 3.4066	Sterimol/B3: 5.86951
Sterimol/B4: 6.37435	Sterimol/L: 10.8456

Surface and Volume Properties
Accessible surface: 411.541	Positive charged surface: 211.308	Negative charged surface: 200.234	Volume: 196.75
Hydrophobic surface: 200.157	Hydrophilic surface: 211.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.