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NCID-ZINC05813296

 MMsINC code: MMs02502063
Type: Neutral
Formula: C17H16FN5O3
SMILES:   FC1CC(OC1n1c2ncnc(NC(=O)c3ccccc3)c2nc1)CO
InChI:   InChI=1/C17H16FN5O3/c18-12-6-11(7-24)26-17(12)23-9-21-13-14(19-8-20-15(13)23)22-16(25)10-4-2-1-3-5-10/h1-5,8-9,11-12,17,24H,6-7H2,(H,19,20,22,25)/t11-,12+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.345 g/mol  logS: -4.14233  SlogP: 2.2119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214339  Sterimol/B1: 3.14531  Sterimol/B2: 3.19728  Sterimol/B3: 3.48724
  Sterimol/B4: 6.95474  Sterimol/L: 18.7493 
 
 Surface and Volume Properties
  Accessible surface: 596.255  Positive charged surface: 397.789  Negative charged surface: 198.465  Volume: 310.5
  Hydrophobic surface: 382.769  Hydrophilic surface: 213.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.