MMsINC Database Search


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

MMsINC code: MMs00286072

Type: Neutral
Formula: C₁₆H₈N₂O₇

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H8N2O7/c19-14-8(5-9(17(22)23)7-13(14)18(24)25)6-12-15(20)10-3-1-2-4-11(10)16(12)21/h1-7,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.153 kcal/mol

Physical Properties
Molecular Weight: 340.247 g/mol	logS: -5.64536	SlogP: 2.6712	Reactive groups: 1

Topological Properties
Globularity: 0.0485273	Sterimol/B1: 2.94598	Sterimol/B2: 3.51695	Sterimol/B3: 4.56497
Sterimol/B4: 5.39115	Sterimol/L: 15.8254

Surface and Volume Properties
Accessible surface: 515.068	Positive charged surface: 201.617	Negative charged surface: 313.45	Volume: 271.25
Hydrophobic surface: 259.132	Hydrophilic surface: 255.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.