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CHEMBRIDGE-ZINC00572723

 MMsINC code: MMs00632597
Type: Tautomer
Formula: C15H14N2
SMILES:   n1c2c(n(C)c1-c1cc(ccc1)C)cccc2
InChI:   InChI=1/C15H14N2/c1-11-6-5-7-12(10-11)15-16-13-8-3-4-9-14(13)17(15)2/h3-10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.291 g/mol  logS: -4.85817  SlogP: 3.90792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250871  Sterimol/B1: 2.55452  Sterimol/B2: 2.7269  Sterimol/B3: 3.09243
  Sterimol/B4: 6.10048  Sterimol/L: 14.0997 
 
 Surface and Volume Properties
  Accessible surface: 453.646  Positive charged surface: 277.544  Negative charged surface: 176.102  Volume: 231.875
  Hydrophobic surface: 433.394  Hydrophilic surface: 20.252
 
 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:


MMs00632596
CHEMBRIDGE-ZINC00572723