MMsINC Database Search


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

MMsINC code: MMs02742131

Type: Neutral
Formula: C₉H₉N₃O₃

SMILES:

Oc1cc2nc([nH]c2cc1)NC(OC)=O

InChI:

InChI=1/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.05223 kcal/mol

Physical Properties
Molecular Weight: 207.189 g/mol	logS: -2.32328	SlogP: 1.4468	Reactive groups: 0

Topological Properties
Globularity: 0.00759117	Sterimol/B1: 2.36777	Sterimol/B2: 2.38214	Sterimol/B3: 3.72686
Sterimol/B4: 3.9886	Sterimol/L: 14.676

Surface and Volume Properties
Accessible surface: 405.757	Positive charged surface: 276.602	Negative charged surface: 129.155	Volume: 178
Hydrophobic surface: 229.31	Hydrophilic surface: 176.447

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.