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ENAMINE-ZINC03238386

 MMsINC code: MMs01323313
Type: Neutral
Formula: C10H6Br2N2O2
SMILES:   Brc1cc(cc(Br)c1O)\C=C(/C(=O)N)\C#N
InChI:   InChI=1/C10H6Br2N2O2/c11-7-2-5(3-8(12)9(7)15)1-6(4-13)10(14)16/h1-3,15H,(H2,14,16)/b6-1-

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Potential Energy
Epot(MMFF94)=55.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.978 g/mol  logS: -4.34861  SlogP: 2.30948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0867871  Sterimol/B1: 2.59875  Sterimol/B2: 3.07786  Sterimol/B3: 3.89134
  Sterimol/B4: 6.4283  Sterimol/L: 12.6029 
 
 Surface and Volume Properties
  Accessible surface: 448.835  Positive charged surface: 162.575  Negative charged surface: 286.26  Volume: 229.625
  Hydrophobic surface: 261.026  Hydrophilic surface: 187.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.