MMsINC Database Search


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MMsINC code: MMs02178998

Type: Neutral
Formula: C₁₂H₈N₂O₆

SMILES:

Oc1ccc([N+](=O)[O-])cc1-c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C12H8N2O6/c15-11-3-1-7(13(17)18)5-9(11)10-6-8(14(19)20)2-4-12(10)16/h1-6,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7512 kcal/mol

Physical Properties
Molecular Weight: 276.204 g/mol	logS: -4.66782	SlogP: 2.5812	Reactive groups: 0

Topological Properties
Globularity: 0.125464	Sterimol/B1: 2.81219	Sterimol/B2: 3.90609	Sterimol/B3: 4.08159
Sterimol/B4: 4.80469	Sterimol/L: 13.4382

Surface and Volume Properties
Accessible surface: 453.443	Positive charged surface: 180.703	Negative charged surface: 271.411	Volume: 220.25
Hydrophobic surface: 213.776	Hydrophilic surface: 239.667

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