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ASINEX-ZINC00900706

 MMsINC code: MMs00212510
Type: Neutral
Formula: C21H21F2N5O
SMILES:   FC(F)C1n2nc(nc2NC(C1)C)C(=O)Nc1ccccc1Cc1ccccc1
InChI:   InChI=1/C21H21F2N5O/c1-13-11-17(18(22)23)28-21(24-13)26-19(27-28)20(29)25-16-10-6-5-9-15(16)12-14-7-3-2-4-8-14/h2-10,13,17-18H,11-12H2,1H3,(H,25,29)(H,24,26,27)/t13-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=104.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.429 g/mol  logS: -5.08626  SlogP: 4.64687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116822  Sterimol/B1: 2.56225  Sterimol/B2: 4.33846  Sterimol/B3: 6.1451
  Sterimol/B4: 6.80429  Sterimol/L: 16.4002 
 
 Surface and Volume Properties
  Accessible surface: 642.479  Positive charged surface: 377.55  Negative charged surface: 264.928  Volume: 362.5
  Hydrophobic surface: 462.093  Hydrophilic surface: 180.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.