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PUBCHEM-ZINC05395314

 MMsINC code: MMs03257376
Type: Neutral
Formula: C10H12N2O2
SMILES:   O1CCCC1C(=O)Nc1ncccc1
InChI:   InChI=1/C10H12N2O2/c13-10(8-4-3-7-14-8)12-9-5-1-2-6-11-9/h1-2,5-6,8H,3-4,7H2,(H,11,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=46.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -1.33511  SlogP: 1.1991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551048  Sterimol/B1: 2.91714  Sterimol/B2: 3.11432  Sterimol/B3: 3.34967
  Sterimol/B4: 4.80972  Sterimol/L: 12.9544 
 
 Surface and Volume Properties
  Accessible surface: 401.791  Positive charged surface: 288.243  Negative charged surface: 113.547  Volume: 186.75
  Hydrophobic surface: 333.59  Hydrophilic surface: 68.201
 
 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.