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NCID-ZINC05158898

 MMsINC code: MMs02444788
Type: Tautomer
Formula: C6H12N2
SMILES:   N=1CCCCC=1NC
InChI:   InChI=1/C6H12N2/c1-7-6-4-2-3-5-8-6/h2-5H2,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.176 g/mol  logS: -0.29218  SlogP: 0.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109744  Sterimol/B1: 2.90188  Sterimol/B2: 2.94541  Sterimol/B3: 3.49151
  Sterimol/B4: 4.07615  Sterimol/L: 9.97037 
 
 Surface and Volume Properties
  Accessible surface: 309.68  Positive charged surface: 275.722  Negative charged surface: 33.9577  Volume: 127
  Hydrophobic surface: 275.976  Hydrophilic surface: 33.704
 
 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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Parent related molecule:


MMs02444787
NCID-ZINC05158898