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CHEMBRIDGE-ZINC03879021

 MMsINC code: MMs00756069
Type: Neutral
Formula: C12H6Br2N4O3
SMILES:   Brc1cc(Br)ccc1Nc1c2nonc2c([N+](=O)[O-])cc1
InChI:   InChI=1/C12H6Br2N4O3/c13-6-1-2-8(7(14)5-6)15-9-3-4-10(18(19)20)12-11(9)16-21-17-12/h1-5,15H

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Potential Energy
Epot(MMFF94)=130.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.013 g/mol  logS: -6.43086  SlogP: 4.3996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471373  Sterimol/B1: 2.35244  Sterimol/B2: 2.78747  Sterimol/B3: 3.96082
  Sterimol/B4: 6.45096  Sterimol/L: 15.0173 
 
 Surface and Volume Properties
  Accessible surface: 497.874  Positive charged surface: 138.937  Negative charged surface: 358.936  Volume: 264.125
  Hydrophobic surface: 322.799  Hydrophilic surface: 175.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.