MMsINC Database Search


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

MMsINC code: MMs00117547

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C(NN)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C9H9N3O/c10-12-9(13)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,10H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9204 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -1.90683	SlogP: 0.7714	Reactive groups: 0

Topological Properties
Globularity: 0.0029375	Sterimol/B1: 2.13017	Sterimol/B2: 2.15464	Sterimol/B3: 2.46338
Sterimol/B4: 5.85195	Sterimol/L: 12.4028

Surface and Volume Properties
Accessible surface: 363.4	Positive charged surface: 201.883	Negative charged surface: 155.673	Volume: 163.75
Hydrophobic surface: 189.772	Hydrophilic surface: 173.628

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.