MMsINC Database Search


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

MMsINC code: MMs00822350

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

n1c(ccnc1N\N=C(\C)/c1ccccc1)C

InChI:

InChI=1/C13H14N4/c1-10-8-9-14-13(15-10)17-16-11(2)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,14,15,17)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1786 kcal/mol

Physical Properties
Molecular Weight: 226.283 g/mol	logS: -3.13106	SlogP: 2.62112	Reactive groups: 0

Topological Properties
Globularity: 0.0362204	Sterimol/B1: 2.2981	Sterimol/B2: 3.06802	Sterimol/B3: 3.31513
Sterimol/B4: 6.76094	Sterimol/L: 13.6128

Surface and Volume Properties
Accessible surface: 470.95	Positive charged surface: 302.256	Negative charged surface: 168.694	Volume: 231.25
Hydrophobic surface: 414.982	Hydrophilic surface: 55.968

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.