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NCID-ZINC01653238

 MMsINC code: MMs02292301
Type: Neutral
Formula: C8H12N2O2
SMILES:   O=C1NC(=O)NC1C1CCCC1
InChI:   InChI=1/C8H12N2O2/c11-7-6(9-8(12)10-7)5-3-1-2-4-5/h5-6H,1-4H2,(H2,9,10,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.03186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -1.79963  SlogP: 0.3846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107237  Sterimol/B1: 2.55397  Sterimol/B2: 3.36097  Sterimol/B3: 3.44797
  Sterimol/B4: 4.22349  Sterimol/L: 10.5156 
 
 Surface and Volume Properties
  Accessible surface: 347.841  Positive charged surface: 241.825  Negative charged surface: 106.016  Volume: 158.875
  Hydrophobic surface: 194.684  Hydrophilic surface: 153.157
 
 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.