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NCID-ZINC01581112

 MMsINC code: MMs02238558
Type: Tautomer
Formula: C8H12N2
SMILES:   N#CC1N(CC=C(C1)C)C
InChI:   InChI=1/C8H12N2/c1-7-3-4-10(2)8(5-7)6-9/h3,8H,4-5H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.73278  SlogP: 1.16038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893038  Sterimol/B1: 2.51662  Sterimol/B2: 2.9913  Sterimol/B3: 3.93503
  Sterimol/B4: 4.71896  Sterimol/L: 9.66196 
 
 Surface and Volume Properties
  Accessible surface: 335.456  Positive charged surface: 239.437  Negative charged surface: 96.0188  Volume: 151.125
  Hydrophobic surface: 239.216  Hydrophilic surface: 96.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02238557
NCID-ZINC01581112