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CHEMBLOCK-ZINC04548223

 MMsINC code: MMs00556275
Type: Neutral
Formula: C12H7BrN4O4
SMILES:   Brc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H7BrN4O4/c13-11-6-3-9(7-12(11)17(20)21)15-14-8-1-4-10(5-2-8)16(18)19/h1-7H/b15-14+

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Potential Energy
Epot(MMFF94)=97.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.116 g/mol  logS: -5.94853  SlogP: 4.6809  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.05588e-07  Sterimol/B1: 2.16381  Sterimol/B2: 2.16819  Sterimol/B3: 2.84228
  Sterimol/B4: 6.06434  Sterimol/L: 17.0278 
 
 Surface and Volume Properties
  Accessible surface: 506.951  Positive charged surface: 161.157  Negative charged surface: 345.794  Volume: 252
  Hydrophobic surface: 354.886  Hydrophilic surface: 152.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.