MMsINC Database Search


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MMsINC code: MMs02350948

Type: Neutral
Formula: C₁₀H₆N₂O₅

SMILES:

Oc1cc([N+](=O)[O-])c2c(cc([N+](=O)[O-])cc2)c1

InChI:

InChI=1/C10H6N2O5/c13-8-4-6-3-7(11(14)15)1-2-9(6)10(5-8)12(16)17/h1-5,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.369 kcal/mol

Physical Properties
Molecular Weight: 234.167 g/mol	logS: -4.48127	SlogP: 2.3618	Reactive groups: 0

Topological Properties
Globularity: 0.00951689	Sterimol/B1: 2.36519	Sterimol/B2: 2.48358	Sterimol/B3: 3.82797
Sterimol/B4: 5.47507	Sterimol/L: 11.6068

Surface and Volume Properties
Accessible surface: 385.032	Positive charged surface: 129.815	Negative charged surface: 245.525	Volume: 181.75
Hydrophobic surface: 176.45	Hydrophilic surface: 208.582

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.