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PUBCHEM-ZINC06494700

 MMsINC code: MMs03767438
Type: Neutral
Formula: C7H12N2
SMILES:   NN1C(C=CC=C1C)C
InChI:   InChI=1/C7H12N2/c1-6-4-3-5-7(2)9(6)8/h3-6H,8H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.187 g/mol  logS: -0.89801  SlogP: 1.0242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266093  Sterimol/B1: 2.17241  Sterimol/B2: 2.84116  Sterimol/B3: 4.32951
  Sterimol/B4: 5.33086  Sterimol/L: 8.72653 
 
 Surface and Volume Properties
  Accessible surface: 313.615  Positive charged surface: 208.016  Negative charged surface: 105.599  Volume: 140.125
  Hydrophobic surface: 228.416  Hydrophilic surface: 85.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.