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ASINEX-ZINC02921440

 MMsINC code: MMs00281219
Type: Neutral
Formula: C12H5BrN4O6
SMILES:   Brc1oc(cc1)-c1oc(nn1)-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:   InChI=1/C12H5BrN4O6/c13-10-2-1-9(22-10)12-15-14-11(23-12)6-3-7(16(18)19)5-8(4-6)17(20)21/h1-5H

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Potential Energy
Epot(MMFF94)=90.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.098 g/mol  logS: -8.58713  SlogP: 3.5755  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.7904e-07  Sterimol/B1: 2.16529  Sterimol/B2: 2.16671  Sterimol/B3: 4.01287
  Sterimol/B4: 6.59566  Sterimol/L: 16.3066 
 
 Surface and Volume Properties
  Accessible surface: 539.173  Positive charged surface: 138.747  Negative charged surface: 400.426  Volume: 264.875
  Hydrophobic surface: 288.951  Hydrophilic surface: 250.222
 
 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.