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NCID-ZINC01756730

 MMsINC code: MMs02365039
Type: Neutral
Formula: C5H9ClN2
SMILES:   ClN(C(C)(C)C)C#N
InChI:   InChI=1/C5H9ClN2/c1-5(2,3)8(6)4-7/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.594 g/mol  logS: -1.54365  SlogP: 1.72178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.613012  Sterimol/B1: 2.26316  Sterimol/B2: 2.37494  Sterimol/B3: 4.87429
  Sterimol/B4: 5.60601  Sterimol/L: 9.01855 
 
 Surface and Volume Properties
  Accessible surface: 302.422  Positive charged surface: 202.085  Negative charged surface: 100.337  Volume: 130.75
  Hydrophobic surface: 184.847  Hydrophilic surface: 117.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.