MMsINC Database Search


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

MMsINC code: MMs02341602

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1n(c2ncccc2c1-c1ccccc1)C

InChI:

InChI=1/C13H11N3/c1-16-13-11(8-5-9-14-13)12(15-16)10-6-3-2-4-7-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5079 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.93571	SlogP: 2.9945	Reactive groups: 0

Topological Properties
Globularity: 0.0357315	Sterimol/B1: 2.42275	Sterimol/B2: 2.53698	Sterimol/B3: 2.93208
Sterimol/B4: 7.64692	Sterimol/L: 12.5469

Surface and Volume Properties
Accessible surface: 424.389	Positive charged surface: 280.796	Negative charged surface: 138.284	Volume: 211.5
Hydrophobic surface: 394.559	Hydrophilic surface: 29.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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.