MMsINC Database Search


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MMsINC code: MMs02160595

Type: Neutral
Formula: C₁₃H₆N₂O₆

SMILES:

Oc1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1)C2=O

InChI:

InChI=1/C13H6N2O6/c16-11-5-7(15(20)21)4-10-12(11)8-2-1-6(14(18)19)3-9(8)13(10)17/h1-5,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6833 kcal/mol

Physical Properties
Molecular Weight: 286.199 g/mol	logS: -5.45708	SlogP: 2.42	Reactive groups: 0

Topological Properties
Globularity: 0.0022602	Sterimol/B1: 2.12035	Sterimol/B2: 2.18772	Sterimol/B3: 3.28437
Sterimol/B4: 5.96842	Sterimol/L: 15.0649

Surface and Volume Properties
Accessible surface: 445.777	Positive charged surface: 154.113	Negative charged surface: 280.016	Volume: 222.25
Hydrophobic surface: 195.793	Hydrophilic surface: 249.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.