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NCID-ZINC01724154

 MMsINC code: MMs02348191
Type: Neutral
Formula: C5H8N2O
SMILES:   O=C(N)C(CC)C#N
InChI:   InChI=1/C5H8N2O/c1-2-4(3-6)5(7)8/h4H,2H2,1H3,(H2,7,8)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.89027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.132 g/mol  logS: -0.84538  SlogP: 0.021484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125278  Sterimol/B1: 2.58475  Sterimol/B2: 3.09356  Sterimol/B3: 3.41214
  Sterimol/B4: 4.41027  Sterimol/L: 9.42782 
 
 Surface and Volume Properties
  Accessible surface: 289.273  Positive charged surface: 176.566  Negative charged surface: 112.707  Volume: 113.375
  Hydrophobic surface: 103.548  Hydrophilic surface: 185.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.