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ENAMINE-ZINC03414523

 MMsINC code: MMs01428094
Type: Neutral
Formula: C11H13BrN2O2
SMILES:   Brc1cc(cnc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C11H13BrN2O2/c12-9-4-8(5-13-6-9)11(15)14-7-10-2-1-3-16-10/h4-6,10H,1-3,7H2,(H,14,15)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=45.8968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.141 g/mol  logS: -2.05828  SlogP: 1.7529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383855  Sterimol/B1: 2.73694  Sterimol/B2: 2.9749  Sterimol/B3: 3.31593
  Sterimol/B4: 4.54089  Sterimol/L: 15.7359 
 
 Surface and Volume Properties
  Accessible surface: 467.873  Positive charged surface: 293.449  Negative charged surface: 174.424  Volume: 229.875
  Hydrophobic surface: 401.541  Hydrophilic surface: 66.332
 
 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.