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NCID-ZINC05957119

 MMsINC code: MMs02513711
Type: Neutral
Formula: C16H12Br2N2O4
SMILES:   BrC1=CN(CC2(OC(=O)C(C2)=C)c2ccc(Br)cc2)C(=O)NC1=O
InChI:   InChI=1/C16H12Br2N2O4/c1-9-6-16(24-14(9)22,10-2-4-11(17)5-3-10)8-20-7-12(18)13(21)19-15(20)23/h2-5,7H,1,6,8H2,(H,19,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=55.5038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.09 g/mol  logS: -5.26918  SlogP: 3.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217997  Sterimol/B1: 2.24762  Sterimol/B2: 3.05531  Sterimol/B3: 6.0142
  Sterimol/B4: 6.68653  Sterimol/L: 16.0786 
 
 Surface and Volume Properties
  Accessible surface: 562.475  Positive charged surface: 200.977  Negative charged surface: 361.499  Volume: 322.375
  Hydrophobic surface: 391.493  Hydrophilic surface: 170.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.