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KEYORGANICS-ZINC01404019

 MMsINC code: MMs02108471
Type: Neutral
Formula: C10H14N2O2
SMILES:   O1CCCC1CNC(=O)c1[nH]ccc1
InChI:   InChI=1/C10H14N2O2/c13-10(9-4-1-5-11-9)12-7-8-3-2-6-14-8/h1,4-5,8,11H,2-3,6-7H2,(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=18.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -0.82217  SlogP: 0.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426149  Sterimol/B1: 2.76203  Sterimol/B2: 3.24621  Sterimol/B3: 3.57268
  Sterimol/B4: 4.05978  Sterimol/L: 14.2603 
 
 Surface and Volume Properties
  Accessible surface: 418.451  Positive charged surface: 285.116  Negative charged surface: 133.335  Volume: 193.5
  Hydrophobic surface: 310.276  Hydrophilic surface: 108.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.