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PUBCHEM-ZINC05382997

 MMsINC code: MMs03253366
Type: Tautomer
Formula: C9H8BrN3O4
SMILES:   Brc1cc([N+](=O)[O-])c(nc1)N/C(/O)=C/C(=O)C
InChI:   InChI=1/C9H8BrN3O4/c1-5(14)2-8(15)12-9-7(13(16)17)3-6(10)4-11-9/h2-4,15H,1H3,(H,11,12)/b8-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.084 g/mol  logS: -2.68965  SlogP: 2.1526  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0069351  Sterimol/B1: 2.34833  Sterimol/B2: 2.4001  Sterimol/B3: 4.42278
  Sterimol/B4: 4.86212  Sterimol/L: 14.5697 
 
 Surface and Volume Properties
  Accessible surface: 451.153  Positive charged surface: 189.474  Negative charged surface: 261.679  Volume: 213
  Hydrophobic surface: 298.731  Hydrophilic surface: 152.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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
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Parent related molecule:


MMs03253365
PUBCHEM-ZINC05382997