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CHEMBRIDGE-ZINC04964563

 MMsINC code: MMs00816079
Type: Neutral
Formula: C15H13BrN4O4
SMILES:   Brc1cc(cnc1)C(=O)N\N=C(/C)\c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C15H13BrN4O4/c1-9(10-3-4-14(24-2)13(6-10)20(22)23)18-19-15(21)11-5-12(16)8-17-7-11/h3-8H,1-2H3,(H,19,21)/b18-9-

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Potential Energy
Epot(MMFF94)=137.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.197 g/mol  logS: -4.51717  SlogP: 2.9149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459593  Sterimol/B1: 2.25054  Sterimol/B2: 2.73922  Sterimol/B3: 3.94621
  Sterimol/B4: 9.78287  Sterimol/L: 16.5489 
 
 Surface and Volume Properties
  Accessible surface: 577.253  Positive charged surface: 292.238  Negative charged surface: 285.015  Volume: 308.5
  Hydrophobic surface: 418.198  Hydrophilic surface: 159.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.