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NCID-ZINC05956331

 MMsINC code: MMs02513457
Type: Neutral
Formula: C19H21F3N7O4+
SMILES:   FC(F)(F)C(=O)Nc1nc(-[n+]2ccc(N(C)C)cc2)c2ncn(c2n1)C1OC(CO)C(
O)C1
InChI:   InChI=1/C19H20F3N7O4/c1-27(2)10-3-5-28(6-4-10)15-14-16(25-18(24-15)26-17(32)19(20,21)22)29(9-23-14)13-7-11(31)12(8-30)33-13/h3-6,9,11-13,30-31H,7-8H2,1-2H3/p+1/t11-,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=126.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.416 g/mol  logS: -3.89568  SlogP: 0.8259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402918  Sterimol/B1: 3.19559  Sterimol/B2: 3.95881  Sterimol/B3: 4.00402
  Sterimol/B4: 9.49425  Sterimol/L: 18.4531 
 
 Surface and Volume Properties
  Accessible surface: 720.964  Positive charged surface: 504.156  Negative charged surface: 216.808  Volume: 386.5
  Hydrophobic surface: 379.882  Hydrophilic surface: 341.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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.