MMsINC Database Search


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MMsINC code: MMs02269319

Type: Neutral
Formula: C₁₂H₈N₂O₅

SMILES:

Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])-c1ccccc1

InChI:

InChI=1/C12H8N2O5/c15-12-10(13(16)17)6-9(7-11(12)14(18)19)8-4-2-1-3-5-8/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.542 kcal/mol

Physical Properties
Molecular Weight: 260.205 g/mol	logS: -5.02977	SlogP: 2.8756	Reactive groups: 0

Topological Properties
Globularity: 0.00289654	Sterimol/B1: 2.097	Sterimol/B2: 2.21561	Sterimol/B3: 5.34926
Sterimol/B4: 5.34947	Sterimol/L: 12.7229

Surface and Volume Properties
Accessible surface: 436.088	Positive charged surface: 153.468	Negative charged surface: 271.548	Volume: 211.75
Hydrophobic surface: 248.252	Hydrophilic surface: 187.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.