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ASINEX-ZINC00104933

 MMsINC code: MMs00075761
Type: Tautomer
Formula: C17H17FN2
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1C(C)C)cccc2
InChI:   InChI=1/C17H17FN2/c1-12(2)17-19-15-5-3-4-6-16(15)20(17)11-13-7-9-14(18)10-8-13/h3-10,12H,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.335 g/mol  logS: -4.1573  SlogP: 4.6135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184051  Sterimol/B1: 2.28236  Sterimol/B2: 2.95464  Sterimol/B3: 4.12312
  Sterimol/B4: 9.20692  Sterimol/L: 12.4937 
 
 Surface and Volume Properties
  Accessible surface: 491.001  Positive charged surface: 278.472  Negative charged surface: 212.529  Volume: 272.125
  Hydrophobic surface: 426.944  Hydrophilic surface: 64.057
 
 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:


MMs00075760
ASINEX-ZINC00104933