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NCID-ZINC01657478

 MMsINC code: MMs02295580
Type: Tautomer
Formula: C9H17N3
SMILES:   N(CC)C1(NC#N)CCCCC1
InChI:   InChI=1/C9H17N3/c1-2-11-9(12-8-10)6-4-3-5-7-9/h11-12H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.256 g/mol  logS: -1.41206  SlogP: 1.32698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25963  Sterimol/B1: 3.13559  Sterimol/B2: 3.62024  Sterimol/B3: 3.62855
  Sterimol/B4: 6.15165  Sterimol/L: 10.5797 
 
 Surface and Volume Properties
  Accessible surface: 379.435  Positive charged surface: 271.413  Negative charged surface: 108.022  Volume: 184.75
  Hydrophobic surface: 258.525  Hydrophilic surface: 120.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02295579
NCID-ZINC01657478