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ACROSORGANICS-ZINC01555372

 MMsINC code: MMs00009155
Type: Neutral
Formula: C5H10N2
SMILES:   N(CCC#N)(C)C
InChI:   InChI=1/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.149 g/mol  logS: 0.25228  SlogP: 0.461684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130435  Sterimol/B1: 2.45443  Sterimol/B2: 2.81968  Sterimol/B3: 2.85536
  Sterimol/B4: 4.39173  Sterimol/L: 10.1388 
 
 Surface and Volume Properties
  Accessible surface: 291.52  Positive charged surface: 238.987  Negative charged surface: 52.5337  Volume: 114.875
  Hydrophobic surface: 205.991  Hydrophilic surface: 85.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00009156
ACROSORGANICS-ZINC01555372