MMsINC Database Search


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MMsINC code: MMs00053391

Type: Neutral
Formula: C₁₂H₈N₂O₄

SMILES:

O=[N+]([O-])c1ccccc1-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H8N2O4/c15-13(16)10-5-3-4-9(8-10)11-6-1-2-7-12(11)14(17)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1422 kcal/mol

Physical Properties
Molecular Weight: 244.206 g/mol	logS: -5.39172	SlogP: 3.17	Reactive groups: 0

Topological Properties
Globularity: 0.0975034	Sterimol/B1: 2.45502	Sterimol/B2: 2.67017	Sterimol/B3: 3.85039
Sterimol/B4: 6.29486	Sterimol/L: 12.9536

Surface and Volume Properties
Accessible surface: 417.8	Positive charged surface: 162.089	Negative charged surface: 253.694	Volume: 206.625
Hydrophobic surface: 276.129	Hydrophilic surface: 141.671

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.