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NCID-ZINC04803058

 MMsINC code: MMs02407855
Type: Neutral
Formula: C5H7BrN2O2
SMILES:   BrC1C(NC(=O)NC1=O)C
InChI:   InChI=1/C5H7BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h2-3H,1H3,(H2,7,8,9,10)/t2-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=-15.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.027 g/mol  logS: -1.56122  SlogP: 0.3977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.474161  Sterimol/B1: 2.3055  Sterimol/B2: 3.53446  Sterimol/B3: 4.20267
  Sterimol/B4: 5.41488  Sterimol/L: 7.68035 
 
 Surface and Volume Properties
  Accessible surface: 318.643  Positive charged surface: 141.49  Negative charged surface: 177.154  Volume: 139.875
  Hydrophobic surface: 76.9751  Hydrophilic surface: 241.6679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.