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NCID-ZINC01607172

 MMsINC code: MMs02259006
Type: Neutral
Formula: C4H4BrFN2O3
SMILES:   BrC1(F)C(O)NC(=O)NC1=O
InChI:   InChI=1/C4H4BrFN2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h1,9H,(H2,7,8,10,11)/t1-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=-4.8526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.989 g/mol  logS: -1.29185  SlogP: -0.3752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.394359  Sterimol/B1: 3.15817  Sterimol/B2: 3.71497  Sterimol/B3: 4.04423
  Sterimol/B4: 4.36493  Sterimol/L: 7.38279 
 
 Surface and Volume Properties
  Accessible surface: 311.469  Positive charged surface: 115.079  Negative charged surface: 196.39  Volume: 131
  Hydrophobic surface: 15.2449  Hydrophilic surface: 296.2241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.