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NCID-ZINC01703992

 MMsINC code: MMs02332913
Type: Neutral
Formula: C6H10N2
SMILES:   N1C=C(C=CC1)CN
InChI:   InChI=1/C6H10N2/c7-4-6-2-1-3-8-5-6/h1-2,5,8H,3-4,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.16 g/mol  logS: 0.01434  SlogP: -0.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984004  Sterimol/B1: 2.55554  Sterimol/B2: 2.83769  Sterimol/B3: 3.66296
  Sterimol/B4: 3.70092  Sterimol/L: 9.79952 
 
 Surface and Volume Properties
  Accessible surface: 301.037  Positive charged surface: 230.509  Negative charged surface: 70.5281  Volume: 122.875
  Hydrophobic surface: 168.91  Hydrophilic surface: 132.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02332915
NCID-ZINC01703992


MMs02332914
NCID-ZINC01703992