MMsINC Database Search


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

MMsINC code: MMs03494289

Type: Neutral
Formula: C₁₆H₁₀N₂O₇

SMILES:

O1c2c(cccc2)C(=O)C([N+](=O)[O-])=C1c1cc([N+](=O)[O-])c(OC)cc
1

InChI:

InChI=1/C16H10N2O7/c1-24-13-7-6-9(8-11(13)17(20)21)16-14(18(22)23)15(19)10-4-2-3-5-12(10)25-16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.438 kcal/mol

Physical Properties
Molecular Weight: 342.263 g/mol	logS: -6.21536	SlogP: 2.824	Reactive groups: 1

Topological Properties
Globularity: 0.0516894	Sterimol/B1: 2.67382	Sterimol/B2: 3.50695	Sterimol/B3: 4.0799
Sterimol/B4: 6.72572	Sterimol/L: 16.1559

Surface and Volume Properties
Accessible surface: 528.157	Positive charged surface: 253.609	Negative charged surface: 274.548	Volume: 277.625
Hydrophobic surface: 345.633	Hydrophilic surface: 182.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.