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NCID-ZINC02042566

 MMsINC code: MMs02379264
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.49218 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: 0.109044  Sterimol/B1: 2.55593  Sterimol/B2: 3.36291  Sterimol/B3: 3.38527
  Sterimol/B4: 4.31626  Sterimol/L: 10.4741 
 
 Surface and Volume Properties
  Accessible surface: 343.883  Positive charged surface: 242.941  Negative charged surface: 100.941  Volume: 158.625
  Hydrophobic surface: 190.889  Hydrophilic surface: 152.994
 
 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.