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NCID-ZINC01644934

 MMsINC code: MMs02285934
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=C1NC(=O)N(C=C1)CC=C
InChI:   InChI=1/C7H8N2O2/c1-2-4-9-5-3-6(10)8-7(9)11/h2-3,5H,1,4H2,(H,8,10,11)

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Potential Energy
Epot(MMFF94)=-11.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.80329  SlogP: 0.2379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104225  Sterimol/B1: 2.37037  Sterimol/B2: 3.4756  Sterimol/B3: 3.48166
  Sterimol/B4: 4.01697  Sterimol/L: 10.8692 
 
 Surface and Volume Properties
  Accessible surface: 329.548  Positive charged surface: 184.939  Negative charged surface: 144.609  Volume: 140.625
  Hydrophobic surface: 152.686  Hydrophilic surface: 176.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.