MMsINC Database Search


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MMsINC code: MMs00011165

Type: Neutral
Formula: C₁₀H₆N₂O₅

SMILES:

Oc1c2c(cccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3206 kcal/mol

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

Topological Properties
Globularity: 0.0122452	Sterimol/B1: 2.3996	Sterimol/B2: 2.49095	Sterimol/B3: 4.18791
Sterimol/B4: 5.74767	Sterimol/L: 11.6027

Surface and Volume Properties
Accessible surface: 384.487	Positive charged surface: 134.682	Negative charged surface: 239.424	Volume: 183
Hydrophobic surface: 196.8	Hydrophilic surface: 187.687

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.