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PUBCHEM-ZINC06361262

 MMsINC code: MMs03686818
Type: Tautomer
Formula: C7H10N2
SMILES:   N(/C)=C\1/N(C=CC=C/1)C
InChI:   InChI=1/C7H10N2/c1-8-7-5-3-4-6-9(7)2/h3-6H,1-2H3/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.67912  SlogP: 1.03  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439617  Sterimol/B1: 2.49478  Sterimol/B2: 2.65789  Sterimol/B3: 3.21118
  Sterimol/B4: 4.68076  Sterimol/L: 9.50927 
 
 Surface and Volume Properties
  Accessible surface: 301.761  Positive charged surface: 212.714  Negative charged surface: 89.0469  Volume: 131
  Hydrophobic surface: 278.335  Hydrophilic surface: 23.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03686817
PUBCHEM-ZINC06361262