MMsINC Database Search


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

MMsINC code: MMs03238919

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

[O-][n+]1ccccc1N=Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C13H14N4O/c1-16(2)12-8-6-11(7-9-12)14-15-13-5-3-4-10-17(13)18/h3-10H,1-2H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.69 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.5915	SlogP: 2.8014	Reactive groups: 0

Topological Properties
Globularity: 0.00573249	Sterimol/B1: 2.51326	Sterimol/B2: 2.51546	Sterimol/B3: 2.97411
Sterimol/B4: 4.88091	Sterimol/L: 16.1711

Surface and Volume Properties
Accessible surface: 482.554	Positive charged surface: 303.992	Negative charged surface: 178.562	Volume: 239.375
Hydrophobic surface: 441.644	Hydrophilic surface: 40.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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.