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NCID-ZINC04429294

 MMsINC code: MMs02387322
Type: Neutral
Formula: C10H12N2
SMILES:   N(/N)=C(/C=C/c1ccccc1)\C
InChI:   InChI=1/C10H12N2/c1-9(12-11)7-8-10-5-3-2-4-6-10/h2-8H,11H2,1H3/b8-7+,12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.22 g/mol  logS: -2.38366  SlogP: 2.0344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00663704  Sterimol/B1: 2.10273  Sterimol/B2: 2.51217  Sterimol/B3: 2.51343
  Sterimol/B4: 5.136  Sterimol/L: 12.79 
 
 Surface and Volume Properties
  Accessible surface: 383.664  Positive charged surface: 218.368  Negative charged surface: 165.296  Volume: 176.375
  Hydrophobic surface: 301.027  Hydrophilic surface: 82.637
 
 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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Ions/Tautomers related molecules


MMs02387323
NCID-ZINC04429294