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ENAMINE-ZINC01569828

 MMsINC code: MMs01242729
Type: Neutral
Formula: C5H6BrN3O2
SMILES:   BrC=1C(=O)NC(=O)N(C)C=1N
InChI:   InChI=1/C5H6BrN3O2/c1-9-3(7)2(6)4(10)8-5(9)11/h7H2,1H3,(H,8,10,11)

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Potential Energy
Epot(MMFF94)=-1.38485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.026 g/mol  logS: -1.51226  SlogP: -0.2004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288666  Sterimol/B1: 2.16841  Sterimol/B2: 2.51303  Sterimol/B3: 3.71044
  Sterimol/B4: 5.60503  Sterimol/L: 9.08106 
 
 Surface and Volume Properties
  Accessible surface: 325.597  Positive charged surface: 170.016  Negative charged surface: 155.581  Volume: 147.25
  Hydrophobic surface: 157.049  Hydrophilic surface: 168.548
 
 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.