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ENAMINE-ZINC06589538

 MMsINC code: MMs01680624
Type: Neutral
Formula: C18H18FN5O
SMILES:   Fc1ccccc1Nc1ncccc1C(=O)Nc1n(ncc1)C(C)C
InChI:   InChI=1/C18H18FN5O/c1-12(2)24-16(9-11-21-24)23-18(25)13-6-5-10-20-17(13)22-15-8-4-3-7-14(15)19/h3-12H,1-2H3,(H,20,22)(H,23,25)

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Potential Energy
Epot(MMFF94)=116.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.374 g/mol  logS: -3.61902  SlogP: 4.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02662  Sterimol/B1: 2.37781  Sterimol/B2: 4.86164  Sterimol/B3: 5.50551
  Sterimol/B4: 6.01337  Sterimol/L: 16.8906 
 
 Surface and Volume Properties
  Accessible surface: 589.231  Positive charged surface: 368.416  Negative charged surface: 220.815  Volume: 316.875
  Hydrophobic surface: 500.252  Hydrophilic surface: 88.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.