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KEYORGANICS-ZINC01386514

 MMsINC code: MMs02096676
Type: Tautomer
Formula: C17H17FN4
SMILES:   Fc1ccc(N2CCN(CC2)CC#Cc2cncnc2)cc1
InChI:   InChI=1/C17H17FN4/c18-16-3-5-17(6-4-16)22-10-8-21(9-11-22)7-1-2-15-12-19-14-20-13-15/h3-6,12-14H,7-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.349 g/mol  logS: -3.253  SlogP: 1.78941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701134  Sterimol/B1: 2.47331  Sterimol/B2: 3.01226  Sterimol/B3: 4.78629
  Sterimol/B4: 5.94755  Sterimol/L: 17.6542 
 
 Surface and Volume Properties
  Accessible surface: 562.027  Positive charged surface: 401.466  Negative charged surface: 160.561  Volume: 292
  Hydrophobic surface: 457.529  Hydrophilic surface: 104.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02096675
KEYORGANICS-ZINC01386514