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NCID-ZINC01599705

 MMsINC code: MMs02252968
Type: Neutral
Formula: C7H8N2O3
SMILES:   O=C1NC(C(O)=O)=C(N)C(=C1)C
InChI:   InChI=1/C7H8N2O3/c1-3-2-4(10)9-6(5(3)8)7(11)12/h2H,8H2,1H3,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=30.3672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.152 g/mol  logS: -0.75884  SlogP: -0.6826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177971  Sterimol/B1: 2.37112  Sterimol/B2: 2.37903  Sterimol/B3: 3.27751
  Sterimol/B4: 5.77522  Sterimol/L: 10.5979 
 
 Surface and Volume Properties
  Accessible surface: 326.222  Positive charged surface: 194.94  Negative charged surface: 131.281  Volume: 144.125
  Hydrophobic surface: 126.263  Hydrophilic surface: 199.959
 
 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


MMs02252969
NCID-ZINC01599705