MMsINC Database Search


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MMsINC code: MMs00074884

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1cc(O)ccc1

InChI:

InChI=1/C13H10N2O4/c16-12-3-1-2-10(7-12)14-8-9-6-11(15(18)19)4-5-13(9)17/h1-8,16-17H/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4355 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -3.37595	SlogP: 2.7566	Reactive groups: 0

Topological Properties
Globularity: 0.0248059	Sterimol/B1: 2.17723	Sterimol/B2: 2.82182	Sterimol/B3: 3.5105
Sterimol/B4: 5.76842	Sterimol/L: 15.2302

Surface and Volume Properties
Accessible surface: 470.361	Positive charged surface: 237.846	Negative charged surface: 232.515	Volume: 227.75
Hydrophobic surface: 285.435	Hydrophilic surface: 184.926

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.