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ASINEX-ZINC00415901

 MMsINC code: MMs00131291
Type: Neutral
Formula: C14H16FN5O2
SMILES:   Fc1ccccc1-c1nn(nn1)CC(=O)NCC1OCCC1
InChI:   InChI=1/C14H16FN5O2/c15-12-6-2-1-5-11(12)14-17-19-20(18-14)9-13(21)16-8-10-4-3-7-22-10/h1-2,5-6,10H,3-4,7-9H2,(H,16,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=56.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.313 g/mol  logS: -3.0777  SlogP: 1.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418713  Sterimol/B1: 2.4928  Sterimol/B2: 3.16933  Sterimol/B3: 3.92814
  Sterimol/B4: 6.4039  Sterimol/L: 18.0488 
 
 Surface and Volume Properties
  Accessible surface: 555.879  Positive charged surface: 354.812  Negative charged surface: 201.067  Volume: 273.375
  Hydrophobic surface: 441.206  Hydrophilic surface: 114.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.