MMsINC Database Search


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MMsINC code: MMs00010596

Type: Ionized
Formula: C₈H₅N₂O₆-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C

InChI:

InChI=1/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.956 kcal/mol

Physical Properties
Molecular Weight: 225.136 g/mol	logS: -3.35566	SlogP: 0.17492	Reactive groups: 0

Topological Properties
Globularity: 0.048373	Sterimol/B1: 2.58416	Sterimol/B2: 2.93132	Sterimol/B3: 5.04861
Sterimol/B4: 5.33187	Sterimol/L: 10.1738

Surface and Volume Properties
Accessible surface: 369.737	Positive charged surface: 101.783	Negative charged surface: 267.953	Volume: 169.625
Hydrophobic surface: 131.78	Hydrophilic surface: 237.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs00010595
ACROSORGANICS-ZINC01673682