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KEYORGANICS-ZINC00169309

 MMsINC code: MMs02093154
Type: Neutral
Formula: C13H13BrN2O2
SMILES:   Brc1n(ncc1C(OCC)=O)-c1ccc(cc1)C
InChI:   InChI=1/C13H13BrN2O2/c1-3-18-13(17)11-8-15-16(12(11)14)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=62.5971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.163 g/mol  logS: -4.1233  SlogP: 3.11992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150962  Sterimol/B1: 2.52524  Sterimol/B2: 2.97839  Sterimol/B3: 3.42696
  Sterimol/B4: 4.7707  Sterimol/L: 17.0505 
 
 Surface and Volume Properties
  Accessible surface: 505.426  Positive charged surface: 281.757  Negative charged surface: 223.669  Volume: 255.375
  Hydrophobic surface: 436.603  Hydrophilic surface: 68.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.