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ASINEX-ZINC04316572

 MMsINC code: MMs00325318
Type: Neutral
Formula: C17H19FN6O2
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1N1CCNCC1)N(C)C(=O)NC2=O
InChI:   InChI=1/C17H19FN6O2/c1-22-14-13(15(25)21-17(22)26)24(10-11-2-4-12(18)5-3-11)16(20-14)23-8-6-19-7-9-23/h2-5,19H,6-10H2,1H3,(H,21,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.377 g/mol  logS: -3.30213  SlogP: 1.0461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179721  Sterimol/B1: 2.20573  Sterimol/B2: 2.54771  Sterimol/B3: 5.09507
  Sterimol/B4: 9.41507  Sterimol/L: 13.3151 
 
 Surface and Volume Properties
  Accessible surface: 558.825  Positive charged surface: 398.852  Negative charged surface: 159.973  Volume: 316.25
  Hydrophobic surface: 386.658  Hydrophilic surface: 172.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00325319
ASINEX-ZINC04316572