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KEYORGANICS-ZINC04051205

 MMsINC code: MMs02119262
Type: Tautomer
Formula: C15H17N3
SMILES:   n1cc(N\C(=N\C(C)C)\c2ccccc2)ccc1
InChI:   InChI=1/C15H17N3/c1-12(2)17-15(13-7-4-3-5-8-13)18-14-9-6-10-16-11-14/h3-12H,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.322 g/mol  logS: -2.84592  SlogP: 3.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125486  Sterimol/B1: 2.28868  Sterimol/B2: 2.60292  Sterimol/B3: 4.88133
  Sterimol/B4: 6.99764  Sterimol/L: 14.195 
 
 Surface and Volume Properties
  Accessible surface: 479.986  Positive charged surface: 322.998  Negative charged surface: 156.988  Volume: 254
  Hydrophobic surface: 409.947  Hydrophilic surface: 70.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02119261
KEYORGANICS-ZINC04051205