MMsINC Database Search


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

MMsINC code: MMs00122851

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O=C(NN)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C11H13N3O/c1-6-7(2)13-10-4-3-8(5-9(6)10)11(15)14-12/h3-5,13H,12H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4949 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -2.38069	SlogP: 1.38824	Reactive groups: 0

Topological Properties
Globularity: 0.0122095	Sterimol/B1: 2.09654	Sterimol/B2: 2.45458	Sterimol/B3: 2.50818
Sterimol/B4: 6.61832	Sterimol/L: 13.7641

Surface and Volume Properties
Accessible surface: 418.704	Positive charged surface: 252.715	Negative charged surface: 160.183	Volume: 200.5
Hydrophobic surface: 259.875	Hydrophilic surface: 158.829

Pharmacophoric Properties
Hydrogen bond donors: 3	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.