MMsINC Database Search


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

MMsINC code: MMs00025157

Type: Neutral
Formula: C₁₂H₉N₃O₄

SMILES:

Oc1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O

InChI:

InChI=1/C12H9N3O4/c16-11-6-3-9(7-12(11)17)14-13-8-1-4-10(5-2-8)15(18)19/h1-7,16-17H/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.908 kcal/mol

Physical Properties
Molecular Weight: 259.221 g/mol	logS: -3.34401	SlogP: 3.4214	Reactive groups: 0

Topological Properties
Globularity: 0.00265092	Sterimol/B1: 2.12095	Sterimol/B2: 2.31109	Sterimol/B3: 2.5297
Sterimol/B4: 5.15114	Sterimol/L: 16.1409

Surface and Volume Properties
Accessible surface: 472.139	Positive charged surface: 225.466	Negative charged surface: 246.673	Volume: 219.375
Hydrophobic surface: 291.131	Hydrophilic surface: 181.008

Pharmacophoric Properties
Hydrogen bond donors: 2	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.