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CHEMBRIDGE-ZINC00994580

 MMsINC code: MMs00650786
Type: Neutral
Formula: C12H5BrClN3O4
SMILES:   Brc1oc(cc1)-c1oc(nn1)-c1cc([N+](=O)[O-])ccc1Cl
InChI:   InChI=1/C12H5BrClN3O4/c13-10-4-3-9(20-10)12-16-15-11(21-12)7-5-6(17(18)19)1-2-8(7)14/h1-5H

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Potential Energy
Epot(MMFF94)=74.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.546 g/mol  logS: -8.53119  SlogP: 4.3207  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.6951e-07  Sterimol/B1: 2.16282  Sterimol/B2: 2.16918  Sterimol/B3: 3.60964
  Sterimol/B4: 5.41964  Sterimol/L: 16.6075 
 
 Surface and Volume Properties
  Accessible surface: 515.066  Positive charged surface: 150.557  Negative charged surface: 364.509  Volume: 258.25
  Hydrophobic surface: 361.534  Hydrophilic surface: 153.532
 
 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.