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KEYORGANICS-ZINC01397128

 MMsINC code: MMs02103902
Type: Neutral
Formula: C7H4N4O2
SMILES:   O=C1NC(=O)N(C=C1C#N)CC#N
InChI:   InChI=1/C7H4N4O2/c8-1-2-11-4-5(3-9)6(12)10-7(11)13/h4H,2H2,(H,10,12,13)

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Potential Energy
Epot(MMFF94)=-5.67223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.135 g/mol  logS: -1.07139  SlogP: -0.530732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951387  Sterimol/B1: 2.34028  Sterimol/B2: 3.31467  Sterimol/B3: 3.9844
  Sterimol/B4: 4.9505  Sterimol/L: 10.5816 
 
 Surface and Volume Properties
  Accessible surface: 342.204  Positive charged surface: 170.15  Negative charged surface: 172.054  Volume: 149.25
  Hydrophobic surface: 62.3759  Hydrophilic surface: 279.8281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.