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NCID-ZINC05217300

 MMsINC code: MMs02449760
Type: Neutral
Formula: C8H10N2
SMILES:   N(=NC)Cc1ccccc1
InChI:   InChI=1/C8H10N2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.182 g/mol  logS: -1.39786  SlogP: 2.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120518  Sterimol/B1: 2.41309  Sterimol/B2: 3.56161  Sterimol/B3: 4.09245
  Sterimol/B4: 4.17563  Sterimol/L: 11.4845 
 
 Surface and Volume Properties
  Accessible surface: 350.802  Positive charged surface: 236.548  Negative charged surface: 114.254  Volume: 147.625
  Hydrophobic surface: 316.673  Hydrophilic surface: 34.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.