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APOLLO-ZINC00160409

 MMsINC code: MMs00045799
Type: Neutral
Formula: C5H7BrN2O2
SMILES:   BrC1CN(C)C(=O)NC1=O
InChI:   InChI=1/C5H7BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h3H,2H2,1H3,(H,7,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-10.5258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.027 g/mol  logS: -1.12802  SlogP: 0.3514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17396  Sterimol/B1: 3.14112  Sterimol/B2: 3.47469  Sterimol/B3: 4.05814
  Sterimol/B4: 4.17887  Sterimol/L: 9.12466 
 
 Surface and Volume Properties
  Accessible surface: 321.265  Positive charged surface: 175.041  Negative charged surface: 146.223  Volume: 141.25
  Hydrophobic surface: 128.292  Hydrophilic surface: 192.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.