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PUBCHEM-ZINC05116019

 MMsINC code: MMs03203819
Type: Neutral
Formula: C7H8N2O2
SMILES:   OC(=O)\C=C\c1[nH]c(nc1)C
InChI:   InChI=1/C7H8N2O2/c1-5-8-4-6(9-5)2-3-7(10)11/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2+

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Potential Energy
Epot(MMFF94)=9.25324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.60953  SlogP: 0.81592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010738  Sterimol/B1: 2.09843  Sterimol/B2: 2.4131  Sterimol/B3: 2.51198
  Sterimol/B4: 5.24103  Sterimol/L: 12.1218 
 
 Surface and Volume Properties
  Accessible surface: 344.647  Positive charged surface: 210.909  Negative charged surface: 133.739  Volume: 143
  Hydrophobic surface: 210.807  Hydrophilic surface: 133.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03203820
PUBCHEM-ZINC05116019