MMsINC Database Search


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MMsINC code: MMs02199039

Type: Neutral
Formula: C₁₂H₈N₂O₅

SMILES:

O(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H8N2O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0117 kcal/mol

Physical Properties
Molecular Weight: 260.205 g/mol	logS: -4.74805	SlogP: 3.2953	Reactive groups: 0

Topological Properties
Globularity: 0.0887706	Sterimol/B1: 3.22901	Sterimol/B2: 3.62061	Sterimol/B3: 3.63342
Sterimol/B4: 5.32537	Sterimol/L: 14.8478

Surface and Volume Properties
Accessible surface: 445.202	Positive charged surface: 164.243	Negative charged surface: 280.959	Volume: 215.625
Hydrophobic surface: 280.948	Hydrophilic surface: 164.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.