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NCID-ZINC01636355

 MMsINC code: MMs02279745
Type: Neutral
Formula: C11H11BrN2O4
SMILES:   Br\C=C\C1=CN2C3OC(COC2=NC1=O)C(O)C3
InChI:   InChI=1/C11H11BrN2O4/c12-2-1-6-4-14-9-3-7(15)8(18-9)5-17-11(14)13-10(6)16/h1-2,4,7-9,15H,3,5H2/b2-1+/t7-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=68.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.123 g/mol  logS: -2.3334  SlogP: 0.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659493  Sterimol/B1: 2.70559  Sterimol/B2: 2.98756  Sterimol/B3: 3.40648
  Sterimol/B4: 4.84755  Sterimol/L: 14.8606 
 
 Surface and Volume Properties
  Accessible surface: 451.455  Positive charged surface: 222.751  Negative charged surface: 228.704  Volume: 233.625
  Hydrophobic surface: 309.858  Hydrophilic surface: 141.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.