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ASINEX-ZINC04169572

 MMsINC code: MMs00314421
Type: Neutral
Formula: C18H18FN5O
SMILES:   Fc1ccc(NC(=O)C(Cc2ccc(cc2)CC)c2[nH]nnn2)cc1
InChI:   InChI=1/C18H18FN5O/c1-2-12-3-5-13(6-4-12)11-16(17-21-23-24-22-17)18(25)20-15-9-7-14(19)8-10-15/h3-10,16H,2,11H2,1H3,(H,20,25)(H,21,22,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.374 g/mol  logS: -4.18679  SlogP: 2.86614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367925  Sterimol/B1: 2.84491  Sterimol/B2: 3.4633  Sterimol/B3: 3.49137
  Sterimol/B4: 5.94378  Sterimol/L: 19.0734 
 
 Surface and Volume Properties
  Accessible surface: 584.286  Positive charged surface: 304.184  Negative charged surface: 250.128  Volume: 313.875
  Hydrophobic surface: 464.584  Hydrophilic surface: 119.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00314422
ASINEX-ZINC04169572