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NCID-ZINC01581894

 MMsINC code: MMs02239115
Type: Neutral
Formula: C21H21FN4O4
SMILES:   Fc1ccc(-n2nc(c3nc4cc(C)c(cc4nc23)C)C(O)C(O)C(O)CO)cc1
InChI:   InChI=1/C21H21FN4O4/c1-10-7-14-15(8-11(10)2)24-21-18(23-14)17(20(30)19(29)16(28)9-27)25-26(21)13-5-3-12(22)4-6-13/h3-8,16,19-20,27-30H,9H2,1-2H3/t16-,19+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=169.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.421 g/mol  logS: -4.44967  SlogP: 1.56764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558418  Sterimol/B1: 2.37659  Sterimol/B2: 3.60725  Sterimol/B3: 3.70382
  Sterimol/B4: 12.2902  Sterimol/L: 16.4885 
 
 Surface and Volume Properties
  Accessible surface: 667.057  Positive charged surface: 401.296  Negative charged surface: 265.761  Volume: 370.25
  Hydrophobic surface: 491.411  Hydrophilic surface: 175.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.