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MMsINC code: MMs02221729

Type: Ionized
Formula: C₁₁H₁₀N₂O₆-2

SMILES:

O=C([O-])C(N)C(CC(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H12N2O6/c12-10(11(16)17)8(5-9(14)15)6-2-1-3-7(4-6)13(18)19/h1-4,8,10H,5,12H2,(H,14,15)(H,16,17)/p-2/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3252 kcal/mol

Physical Properties
Molecular Weight: 266.209 g/mol	logS: -2.17056	SlogP: -2.1044	Reactive groups: 0

Topological Properties
Globularity: 0.266973	Sterimol/B1: 2.34581	Sterimol/B2: 3.8264	Sterimol/B3: 4.93867
Sterimol/B4: 6.37398	Sterimol/L: 12.8621

Surface and Volume Properties
Accessible surface: 435.772	Positive charged surface: 172.016	Negative charged surface: 263.756	Volume: 222.125
Hydrophobic surface: 151.56	Hydrophilic surface: 284.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02221728
NCID-ZINC01558804