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IBS-ZINC02025743

 MMsINC code: MMs01780836
Type: Neutral
Formula: C7H8BrN3O3
SMILES:   BrCCNC=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C7H8BrN3O3/c8-1-2-9-3-4-5(12)10-7(14)11-6(4)13/h3,9H,1-2H2,(H2,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-12.2281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.063 g/mol  logS: -1.67042  SlogP: -0.7792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181111  Sterimol/B1: 2.47038  Sterimol/B2: 2.63065  Sterimol/B3: 3.72506
  Sterimol/B4: 4.23759  Sterimol/L: 14.1531 
 
 Surface and Volume Properties
  Accessible surface: 404.128  Positive charged surface: 195.037  Negative charged surface: 209.091  Volume: 184.375
  Hydrophobic surface: 105.055  Hydrophilic surface: 299.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.