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PUBCHEM-ZINC00838891

 MMsINC code: MMs02739282
Type: Neutral
Formula: C22H21F2N9O2
SMILES:   Fc1cc(F)ccc1C(O)(C(N1CCN(c2ccc(-n3ncnn3)cc2)C1=O)C)Cn1ncnc1
InChI:   InChI=1/C22H21F2N9O2/c1-15(22(35,11-30-14-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-28-13-26-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3/t15-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=137.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.467 g/mol  logS: -3.80288  SlogP: 2.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111953  Sterimol/B1: 1.969  Sterimol/B2: 3.70247  Sterimol/B3: 6.96148
  Sterimol/B4: 7.54312  Sterimol/L: 20.5436 
 
 Surface and Volume Properties
  Accessible surface: 696.46  Positive charged surface: 417.973  Negative charged surface: 278.487  Volume: 413.375
  Hydrophobic surface: 491.642  Hydrophilic surface: 204.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.