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MMsINC code: MMs01110858

Type: Ionized
Formula: C₁₃H₁₁N₃O₉-2

SMILES:

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

InChI:

InChI=1/C13H13N3O9/c1-6-8(4-7(15(22)23)5-10(6)16(24)25)12(19)14-9(13(20)21)2-3-11(17)18/h4-5,9H,2-3H2,1H3,(H,14,19)(H,17,18)(H,20,21)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0535 kcal/mol

Physical Properties
Molecular Weight: 353.243 g/mol	logS: -3.86821	SlogP: -1.81018	Reactive groups: 0

Topological Properties
Globularity: 0.141974	Sterimol/B1: 2.05655	Sterimol/B2: 3.86115	Sterimol/B3: 5.57293
Sterimol/B4: 8.15063	Sterimol/L: 14.4929

Surface and Volume Properties
Accessible surface: 543.084	Positive charged surface: 185.044	Negative charged surface: 358.039	Volume: 276.125
Hydrophobic surface: 179.279	Hydrophilic surface: 363.805

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01110857
CHEMSTAR-ZINC04181857