MMsINC Database Search


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

MMsINC code: MMs00829698

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

n1c(cc(nc1N)N(C)C)-c1ccccc1

InChI:

InChI=1/C12H14N4/c1-16(2)11-8-10(14-12(13)15-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0371 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -3.24421	SlogP: 1.7918	Reactive groups: 0

Topological Properties
Globularity: 0.0114724	Sterimol/B1: 1.9726	Sterimol/B2: 2.28876	Sterimol/B3: 2.48649
Sterimol/B4: 7.79928	Sterimol/L: 13.4585

Surface and Volume Properties
Accessible surface: 445.05	Positive charged surface: 324.386	Negative charged surface: 115.645	Volume: 219.5
Hydrophobic surface: 336.983	Hydrophilic surface: 108.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.