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ASINEX-ZINC03863266

 MMsINC code: MMs00290627
Type: Neutral
Formula: C18H18FN5O
SMILES:   Fc1ccc(cc1)CC(C(=O)Nc1cc(ccc1C)C)c1[nH]nnn1
InChI:   InChI=1/C18H18FN5O/c1-11-3-4-12(2)16(9-11)20-18(25)15(17-21-23-24-22-17)10-13-5-7-14(19)8-6-13/h3-9,15H,10H2,1-2H3,(H,20,25)(H,21,22,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.374 g/mol  logS: -3.83204  SlogP: 2.92061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568011  Sterimol/B1: 2.19987  Sterimol/B2: 2.77326  Sterimol/B3: 3.96667
  Sterimol/B4: 7.89479  Sterimol/L: 16.7236 
 
 Surface and Volume Properties
  Accessible surface: 572.418  Positive charged surface: 291.891  Negative charged surface: 251.166  Volume: 314.875
  Hydrophobic surface: 486.436  Hydrophilic surface: 85.982
 
 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


MMs00290628
ASINEX-ZINC03863266