MMsINC Database Search


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

MMsINC code: MMs02393278

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1cc(ccc1)\C=N/N=C/1\NC=CC=C\1

InChI:

InChI=1/C11H10N4/c1-2-7-13-11(5-1)15-14-9-10-4-3-6-12-8-10/h1-9H,(H,13,15)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5874 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -1.53411	SlogP: 1.4871	Reactive groups: 0

Topological Properties
Globularity: 0.00391471	Sterimol/B1: 2.23691	Sterimol/B2: 2.39998	Sterimol/B3: 3.52365
Sterimol/B4: 4.91628	Sterimol/L: 13.3003

Surface and Volume Properties
Accessible surface: 404.873	Positive charged surface: 269.518	Negative charged surface: 135.355	Volume: 194.125
Hydrophobic surface: 323.055	Hydrophilic surface: 81.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.