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PUBCHEM-ZINC05500689

 MMsINC code: MMs03288311
Type: Neutral
Formula: C4H8N2O
SMILES:   OC(CC#N)CN
InChI:   InChI=1/C4H8N2O/c5-2-1-4(7)3-6/h4,7H,1,3,6H2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.121 g/mol  logS: 0.66135  SlogP: -0.780316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196876  Sterimol/B1: 2.51132  Sterimol/B2: 2.6229  Sterimol/B3: 3.01832
  Sterimol/B4: 3.93053  Sterimol/L: 9.94787 
 
 Surface and Volume Properties
  Accessible surface: 279.191  Positive charged surface: 198.282  Negative charged surface: 80.9085  Volume: 102.75
  Hydrophobic surface: 92.5368  Hydrophilic surface: 186.6542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03288312
PUBCHEM-ZINC05500689