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CHEMBRIDGE-ZINC04507014

 MMsINC code: MMs00770507
Type: Neutral
Formula: C13H11BrClN3O4
SMILES:   Brc1oc(cc1)C(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChI:   InChI=1/C13H11BrClN3O4/c14-12-4-3-11(22-12)13(19)17-6-5-16-9-2-1-8(15)7-10(9)18(20)21/h1-4,7,16H,5-6H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=69.4703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.605 g/mol  logS: -5.79955  SlogP: 3.4456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00697318  Sterimol/B1: 2.41256  Sterimol/B2: 2.59919  Sterimol/B3: 3.27235
  Sterimol/B4: 6.68494  Sterimol/L: 18.0072 
 
 Surface and Volume Properties
  Accessible surface: 579.386  Positive charged surface: 220.145  Negative charged surface: 359.241  Volume: 288.75
  Hydrophobic surface: 436.324  Hydrophilic surface: 143.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.