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PUBCHEM-ZINC05592082

 MMsINC code: MMs03316277
Type: Neutral
Formula: C8H9N3O3
SMILES:   O(C(=O)C(=O)N(CC#N)CC#N)CC
InChI:   InChI=1/C8H9N3O3/c1-2-14-8(13)7(12)11(5-3-9)6-4-10/h2,5-6H2,1H3

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Potential Energy
Epot(MMFF94)=53.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.178 g/mol  logS: -1.14724  SlogP: -0.574732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078576  Sterimol/B1: 3.07872  Sterimol/B2: 3.56969  Sterimol/B3: 3.65203
  Sterimol/B4: 5.60511  Sterimol/L: 12.3922 
 
 Surface and Volume Properties
  Accessible surface: 409.992  Positive charged surface: 244.397  Negative charged surface: 165.595  Volume: 180.875
  Hydrophobic surface: 159.29  Hydrophilic surface: 250.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.