MMsINC Database Search


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

MMsINC code: MMs02648090

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O=C(NN)c1[nH]nc(c1)-c1ccc(cc1C)C

InChI:

InChI=1/C12H14N4O/c1-7-3-4-9(8(2)5-7)10-6-11(16-15-10)12(17)14-13/h3-6H,13H2,1-2H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7814 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -3.54891	SlogP: 1.29704	Reactive groups: 0

Topological Properties
Globularity: 0.00843689	Sterimol/B1: 2.50851	Sterimol/B2: 2.51277	Sterimol/B3: 3.35167
Sterimol/B4: 5.27483	Sterimol/L: 15.5621

Surface and Volume Properties
Accessible surface: 456.925	Positive charged surface: 277.36	Negative charged surface: 179.565	Volume: 223.25
Hydrophobic surface: 272.96	Hydrophilic surface: 183.965

Pharmacophoric Properties
Hydrogen bond donors: 4	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.