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PUBCHEM-ZINC06692911

 MMsINC code: MMs03840597
Type: Neutral
Formula: C5H10N2
SMILES:   N(C(C)(C)C)C#N
InChI:   InChI=1/C5H10N2/c1-5(2,3)7-4-6/h7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.149 g/mol  logS: -0.77244  SlogP: 0.855584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.601978  Sterimol/B1: 2.25752  Sterimol/B2: 2.37666  Sterimol/B3: 4.15498
  Sterimol/B4: 4.87255  Sterimol/L: 9.0225 
 
 Surface and Volume Properties
  Accessible surface: 283.233  Positive charged surface: 179.77  Negative charged surface: 103.463  Volume: 113.125
  Hydrophobic surface: 135.076  Hydrophilic surface: 148.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.