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PUBCHEM-ZINC02004530

 MMsINC code: MMs02845248
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=C1NC=C(C=C1)C(=O)NC
InChI:   InChI=1/C7H8N2O2/c1-8-7(11)5-2-3-6(10)9-4-5/h2-4H,1H3,(H,8,11)(H,9,10)

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Potential Energy
Epot(MMFF94)=23.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.8725  SlogP: -0.6977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128442  Sterimol/B1: 2.37449  Sterimol/B2: 2.37562  Sterimol/B3: 3.77167
  Sterimol/B4: 3.87909  Sterimol/L: 11.4705 
 
 Surface and Volume Properties
  Accessible surface: 324.769  Positive charged surface: 204.285  Negative charged surface: 120.484  Volume: 139
  Hydrophobic surface: 198.904  Hydrophilic surface: 125.865
 
 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.