MMsINC Database Search


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MMsINC code: MMs00545442

Type: Ionized
Formula: C₈H₆N₃O₆-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])c(NC)c([N+](=O)[O-])c1

InChI:

InChI=1/C8H7N3O6/c1-9-7-5(10(14)15)2-4(8(12)13)3-6(7)11(16)17/h2-3,9H,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5936 kcal/mol

Physical Properties
Molecular Weight: 240.151 g/mol	logS: -2.99165	SlogP: -0.0918	Reactive groups: 0

Topological Properties
Globularity: 0.0410985	Sterimol/B1: 2.48491	Sterimol/B2: 3.33102	Sterimol/B3: 4.37346
Sterimol/B4: 5.49737	Sterimol/L: 11.7833

Surface and Volume Properties
Accessible surface: 390.152	Positive charged surface: 150.24	Negative charged surface: 239.912	Volume: 181.375
Hydrophobic surface: 145.649	Hydrophilic surface: 244.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00545441
CHEMBLOCK-ZINC04181442