MMsINC Database Search


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MMsINC code: MMs03925203

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)=141.289 kcal/mol

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

Topological Properties
Globularity: 0.0942453	Sterimol/B1: 2.23416	Sterimol/B2: 3.95558	Sterimol/B3: 4.07392
Sterimol/B4: 5.01131	Sterimol/L: 13.3551

Surface and Volume Properties
Accessible surface: 437.905	Positive charged surface: 194.284	Negative charged surface: 243.621	Volume: 217
Hydrophobic surface: 257.767	Hydrophilic surface: 180.138

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

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Ions/Tautomers related molecules: no related molecules available.