MMsINC Database Search


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

MMsINC code: MMs00823847

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

n1c(ccnc1N\N=C\c1ccccc1)C

InChI:

InChI=1/C12H12N4/c1-10-7-8-13-12(15-10)16-14-9-11-5-3-2-4-6-11/h2-9H,1H3,(H,13,15,16)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.828 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -2.8249	SlogP: 2.23102	Reactive groups: 0

Topological Properties
Globularity: 0.00344459	Sterimol/B1: 2.10054	Sterimol/B2: 2.51231	Sterimol/B3: 3.01033
Sterimol/B4: 5.22269	Sterimol/L: 15.6089

Surface and Volume Properties
Accessible surface: 462.545	Positive charged surface: 303.608	Negative charged surface: 158.937	Volume: 216
Hydrophobic surface: 381.586	Hydrophilic surface: 80.959

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.