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CHEMBLOCK-ZINC04558151

 MMsINC code: MMs00556864
Type: Neutral
Formula: C7H10BrN3O3
SMILES:   BrC=1C(=O)NC(=O)NC=1NCCCO
InChI:   InChI=1/C7H10BrN3O3/c8-4-5(9-2-1-3-12)10-7(14)11-6(4)13/h12H,1-3H2,(H3,9,10,11,13,14)

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Potential Energy
Epot(MMFF94)=-12.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.079 g/mol  logS: -1.69306  SlogP: -0.5293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217625  Sterimol/B1: 2.37541  Sterimol/B2: 2.37696  Sterimol/B3: 4.66072
  Sterimol/B4: 4.99168  Sterimol/L: 13.2645 
 
 Surface and Volume Properties
  Accessible surface: 409.5  Positive charged surface: 229.592  Negative charged surface: 179.907  Volume: 189
  Hydrophobic surface: 198.15  Hydrophilic surface: 211.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.