MMsINC Database Search


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

MMsINC code: MMs02410780

Type: Ionized
Formula: C₉H₆N₂O₆-2

SMILES:

O=C([O-])c1cc([N+](=O)[O-])ccc1NCC(=O)[O-]

InChI:

InChI=1/C9H8N2O6/c12-8(13)4-10-7-2-1-5(11(16)17)3-6(7)9(14)15/h1-3,10H,4H2,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9342 kcal/mol

Physical Properties
Molecular Weight: 238.155 g/mol	logS: -2.45771	SlogP: -1.8799	Reactive groups: 0

Topological Properties
Globularity: 0.0246392	Sterimol/B1: 2.50369	Sterimol/B2: 2.95213	Sterimol/B3: 2.95229
Sterimol/B4: 6.78898	Sterimol/L: 12.9176

Surface and Volume Properties
Accessible surface: 398.22	Positive charged surface: 136.662	Negative charged surface: 261.558	Volume: 185
Hydrophobic surface: 137.268	Hydrophilic surface: 260.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02410779
NCID-ZINC04830628