MMsINC Database Search


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MMsINC code: MMs03172318

Type: Ionized
Formula: C₈H₆N₃O₆-

SMILES:

O=C([O-])C(N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C8H7N3O6/c9-7(8(12)13)5-2-1-4(10(14)15)3-6(5)11(16)17/h1-3,7H,9H2,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3384 kcal/mol

Physical Properties
Molecular Weight: 240.151 g/mol	logS: -2.88655	SlogP: -0.6518	Reactive groups: 0

Topological Properties
Globularity: 0.106723	Sterimol/B1: 2.5018	Sterimol/B2: 3.21858	Sterimol/B3: 4.14985
Sterimol/B4: 6.45182	Sterimol/L: 11.2284

Surface and Volume Properties
Accessible surface: 388.534	Positive charged surface: 118.6	Negative charged surface: 269.934	Volume: 181
Hydrophobic surface: 100.311	Hydrophilic surface: 288.223

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

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:

MMs03172317
PUBCHEM-ZINC04795544