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CHEMDIV-ZINC07004506

 MMsINC code: MMs01070420
Type: Neutral
Formula: C18H17F2N5O2
SMILES:   Fc1ccc(F)cc1NC(=O)C1CCCN(C1)c1ncnc2onc(c12)C
InChI:   InChI=1/C18H17F2N5O2/c1-10-15-16(21-9-22-18(15)27-24-10)25-6-2-3-11(8-25)17(26)23-14-7-12(19)4-5-13(14)20/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,23,26)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=111.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.363 g/mol  logS: -4.99258  SlogP: 3.05952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13642  Sterimol/B1: 2.07357  Sterimol/B2: 2.84464  Sterimol/B3: 6.44816
  Sterimol/B4: 7.6462  Sterimol/L: 16.4752 
 
 Surface and Volume Properties
  Accessible surface: 585.443  Positive charged surface: 351.453  Negative charged surface: 230.365  Volume: 320.25
  Hydrophobic surface: 447.115  Hydrophilic surface: 138.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.