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PUBCHEM-ZINC05179055

 MMsINC code: MMs03221219
Type: Neutral
Formula: C8H7BrN4O4
SMILES:   Br\C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])\C
InChI:   InChI=1/C8H7BrN4O4/c1-5(9)10-11-7-3-2-6(12(14)15)4-8(7)13(16)17/h2-4,11H,1H3/b10-5-

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Potential Energy
Epot(MMFF94)=83.6668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.072 g/mol  logS: -4.27512  SlogP: 2.6432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107458  Sterimol/B1: 2.40281  Sterimol/B2: 2.43613  Sterimol/B3: 3.17615
  Sterimol/B4: 6.11603  Sterimol/L: 13.9017 
 
 Surface and Volume Properties
  Accessible surface: 438.889  Positive charged surface: 139.423  Negative charged surface: 299.466  Volume: 209.25
  Hydrophobic surface: 272.77  Hydrophilic surface: 166.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.