MMsINC Database Search


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

MMsINC code: MMs03243024

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

n1ccc(cc1N=Nc1nccc(c1)C)C

InChI:

InChI=1/C12H12N4/c1-9-3-5-13-11(7-9)15-16-12-8-10(2)4-6-14-12/h3-8H,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2882 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -2.33176	SlogP: 3.50884	Reactive groups: 0

Topological Properties
Globularity: 0.00682285	Sterimol/B1: 2.51232	Sterimol/B2: 2.51497	Sterimol/B3: 3.55219
Sterimol/B4: 5.60113	Sterimol/L: 15.3524

Surface and Volume Properties
Accessible surface: 467.568	Positive charged surface: 307.94	Negative charged surface: 159.628	Volume: 214.125
Hydrophobic surface: 421.622	Hydrophilic surface: 45.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.