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PUBCHEM-ZINC00999698

 MMsINC code: MMs02753204
Type: Neutral
Formula: C8H12N2O3
SMILES:   O=C1NC(=O)NC=C1COC(C)C
InChI:   InChI=1/C8H12N2O3/c1-5(2)13-4-6-3-9-8(12)10-7(6)11/h3,5H,4H2,1-2H3,(H2,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-13.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -1.2197  SlogP: 0.1347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793724  Sterimol/B1: 2.20597  Sterimol/B2: 3.47496  Sterimol/B3: 4.29588
  Sterimol/B4: 4.29904  Sterimol/L: 12.4696 
 
 Surface and Volume Properties
  Accessible surface: 384.648  Positive charged surface: 242.603  Negative charged surface: 142.045  Volume: 168.75
  Hydrophobic surface: 179.649  Hydrophilic surface: 204.999
 
 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.