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ENAMINE-ZINC04218720

 MMsINC code: MMs01535719
Type: Neutral
Formula: C7H8N2O3
SMILES:   O=C1NC(=O)NC(C)=C1C(=O)C
InChI:   InChI=1/C7H8N2O3/c1-3-5(4(2)10)6(11)9-7(12)8-3/h1-2H3,(H2,8,9,11,12)

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Potential Energy
Epot(MMFF94)=4.03529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.152 g/mol  logS: -1.06751  SlogP: -0.3112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401041  Sterimol/B1: 1.969  Sterimol/B2: 2.13069  Sterimol/B3: 2.50601
  Sterimol/B4: 6.51932  Sterimol/L: 10.2037 
 
 Surface and Volume Properties
  Accessible surface: 327.257  Positive charged surface: 193.675  Negative charged surface: 133.581  Volume: 142.375
  Hydrophobic surface: 155.831  Hydrophilic surface: 171.426
 
 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.