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PUBCHEM-ZINC03091318

 MMsINC code: MMs02992180
Type: Neutral
Formula: C7H3BrN4O4
SMILES:   Brc1nn([N+](=O)[O-])c2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C7H3BrN4O4/c8-7-5-3-4(11(13)14)1-2-6(5)10(9-7)12(15)16/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.029 g/mol  logS: -4.62612  SlogP: 1.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.81652e-07  Sterimol/B1: 2.16486  Sterimol/B2: 2.16714  Sterimol/B3: 2.4805
  Sterimol/B4: 7.46014  Sterimol/L: 12.0216 
 
 Surface and Volume Properties
  Accessible surface: 393.593  Positive charged surface: 69.1938  Negative charged surface: 318.863  Volume: 183.5
  Hydrophobic surface: 199.769  Hydrophilic surface: 193.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.