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ASINEX-ZINC02584421

 MMsINC code: MMs00275447
Type: Neutral
Formula: C4H8N2
SMILES:   NC(C#N)(C)C
InChI:   InChI=1/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.122 g/mol  logS: -0.31369  SlogP: 0.247284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.754672  Sterimol/B1: 2.47314  Sterimol/B2: 2.57028  Sterimol/B3: 4.41622
  Sterimol/B4: 5.18353  Sterimol/L: 6.96256 
 
 Surface and Volume Properties
  Accessible surface: 257.292  Positive charged surface: 158.219  Negative charged surface: 99.073  Volume: 95.5
  Hydrophobic surface: 99.2541  Hydrophilic surface: 158.0379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00275448
ASINEX-ZINC02584421