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ENAMINE-ZINC03316859

 MMsINC code: MMs01367488
Type: Neutral
Formula: C8H12BrN3O2
SMILES:   BrC=1C(=O)NC(=O)N(CC(C)C)C=1N
InChI:   InChI=1/C8H12BrN3O2/c1-4(2)3-12-6(10)5(9)7(13)11-8(12)14/h4H,3,10H2,1-2H3,(H,11,13,14)

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Potential Energy
Epot(MMFF94)=9.53444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.107 g/mol  logS: -2.24301  SlogP: 0.8258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12849  Sterimol/B1: 2.99483  Sterimol/B2: 3.40828  Sterimol/B3: 3.87943
  Sterimol/B4: 5.0975  Sterimol/L: 11.4161 
 
 Surface and Volume Properties
  Accessible surface: 390.528  Positive charged surface: 207.276  Negative charged surface: 183.252  Volume: 197.125
  Hydrophobic surface: 208.956  Hydrophilic surface: 181.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.