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CHEMBRIDGE-ZINC01071522

 MMsINC code: MMs00658340
Type: Neutral
Formula: C21H25F2N7O
SMILES:   FC(F)C1n2nc(nc2NC(C1)C)C(=O)Nc1c(n(nc1C)Cc1ccccc1C)C
InChI:   InChI=1/C21H25F2N7O/c1-11-7-5-6-8-15(11)10-29-14(4)17(13(3)27-29)25-20(31)19-26-21-24-12(2)9-16(18(22)23)30(21)28-19/h5-8,12,16,18H,9-10H2,1-4H3,(H,25,31)(H,24,26,28)/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.475 g/mol  logS: -4.48198  SlogP: 4.49256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623174  Sterimol/B1: 3.4515  Sterimol/B2: 3.80111  Sterimol/B3: 4.71849
  Sterimol/B4: 6.69092  Sterimol/L: 19.0336 
 
 Surface and Volume Properties
  Accessible surface: 704.74  Positive charged surface: 433.682  Negative charged surface: 271.058  Volume: 396.25
  Hydrophobic surface: 484.358  Hydrophilic surface: 220.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.