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PUBCHEM-ZINC05503517

 MMsINC code: MMs03290231
Type: Neutral
Formula: C7H10N2
SMILES:   n1ccn(c1)C(C=C)C
InChI:   InChI=1/C7H10N2/c1-3-7(2)9-5-4-8-6-9/h3-7H,1H2,2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.70655  SlogP: 1.7256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273703  Sterimol/B1: 1.969  Sterimol/B2: 2.58563  Sterimol/B3: 3.92978
  Sterimol/B4: 5.18575  Sterimol/L: 9.80382 
 
 Surface and Volume Properties
  Accessible surface: 318.387  Positive charged surface: 218.976  Negative charged surface: 99.4108  Volume: 137.125
  Hydrophobic surface: 218.976  Hydrophilic surface: 99.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.