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ASINEX-ZINC02183549

 MMsINC code: MMs00264669
Type: Neutral
Formula: C10H15BrN2O3
SMILES:   BrC1=CN(C(OCCCC)C)C(=O)NC1=O
InChI:   InChI=1/C10H15BrN2O3/c1-3-4-5-16-7(2)13-6-8(11)9(14)12-10(13)15/h6-7H,3-5H2,1-2H3,(H,12,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=14.2172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.145 g/mol  logS: -2.86092  SlogP: 2.0461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102868  Sterimol/B1: 3.27171  Sterimol/B2: 3.99399  Sterimol/B3: 4.22979
  Sterimol/B4: 5.62337  Sterimol/L: 14.2453 
 
 Surface and Volume Properties
  Accessible surface: 470.204  Positive charged surface: 267.214  Negative charged surface: 202.99  Volume: 231.875
  Hydrophobic surface: 328.311  Hydrophilic surface: 141.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.