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IFLAB-ZINC04375000

 MMsINC code: MMs02049760
Type: Neutral
Formula: C14H15FN6O
SMILES:   Fc1cc(Nc2nc(NCCO)c3c(n2)n(nc3)C)ccc1
InChI:   InChI=1/C14H15FN6O/c1-21-13-11(8-17-21)12(16-5-6-22)19-14(20-13)18-10-4-2-3-9(15)7-10/h2-4,7-8,22H,5-6H2,1H3,(H2,16,18,19,20)

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Potential Energy
Epot(MMFF94)=49.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.313 g/mol  logS: -3.65119  SlogP: 2.0094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431033  Sterimol/B1: 2.7976  Sterimol/B2: 2.92389  Sterimol/B3: 2.95411
  Sterimol/B4: 9.11539  Sterimol/L: 14.3607 
 
 Surface and Volume Properties
  Accessible surface: 526.253  Positive charged surface: 378.243  Negative charged surface: 142.528  Volume: 271.625
  Hydrophobic surface: 393.407  Hydrophilic surface: 132.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.