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NCID-ZINC00335703

 MMsINC code: MMs02214156
Type: Neutral
Formula: C7H10N2O3
SMILES:   O=C1NC(=O)NC(C)=C1CCO
InChI:   InChI=1/C7H10N2O3/c1-4-5(2-3-10)6(11)9-7(12)8-4/h10H,2-3H2,1H3,(H2,8,9,11,12)

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Potential Energy
Epot(MMFF94)=-9.65513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.168 g/mol  logS: -0.40818  SlogP: -0.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108052  Sterimol/B1: 2.15919  Sterimol/B2: 2.83053  Sterimol/B3: 2.87023
  Sterimol/B4: 6.48999  Sterimol/L: 11.1653 
 
 Surface and Volume Properties
  Accessible surface: 341.274  Positive charged surface: 215.734  Negative charged surface: 125.54  Volume: 150.25
  Hydrophobic surface: 140.245  Hydrophilic surface: 201.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.