MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02995108

Type: Neutral
Formula: C₁₅H₁₀N₂O₆

SMILES:

O=C(\C=C(\O)/c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H10N2O6/c18-14(10-1-5-12(6-2-10)16(20)21)9-15(19)11-3-7-13(8-4-11)17(22)23/h1-9,18H/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.252 kcal/mol

Physical Properties
Molecular Weight: 314.253 g/mol	logS: -5.21805	SlogP: 3.2848	Reactive groups: 1

Topological Properties
Globularity: 0.000581179	Sterimol/B1: 2.13975	Sterimol/B2: 2.29884	Sterimol/B3: 3.17967
Sterimol/B4: 5.85381	Sterimol/L: 18.0262

Surface and Volume Properties
Accessible surface: 516.464	Positive charged surface: 186.048	Negative charged surface: 330.416	Volume: 261.625
Hydrophobic surface: 295.576	Hydrophilic surface: 220.888

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02995110
PUBCHEM-ZINC03107479