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ASINEX-ZINC04837872

 MMsINC code: MMs00376398
Type: Neutral
Formula: C9H14N2O3
SMILES:   O=C1NC(=O)NC=C1COCCCC
InChI:   InChI=1/C9H14N2O3/c1-2-3-4-14-6-7-5-10-9(13)11-8(7)12/h5H,2-4,6H2,1H3,(H2,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-18.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.222 g/mol  logS: -1.60948  SlogP: 0.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228253  Sterimol/B1: 2.37539  Sterimol/B2: 2.37922  Sterimol/B3: 3.17556
  Sterimol/B4: 4.78239  Sterimol/L: 14.8647 
 
 Surface and Volume Properties
  Accessible surface: 422.218  Positive charged surface: 290.116  Negative charged surface: 132.102  Volume: 189.875
  Hydrophobic surface: 234.746  Hydrophilic surface: 187.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.