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ASINEX-ZINC04205743

 MMsINC code: MMs00317650
Type: Neutral
Formula: C16H18FN3O
SMILES:   Fc1cc(ccc1)C1N(N=C2C1N1CCC2CC1)C(=O)C
InChI:   InChI=1/C16H18FN3O/c1-10(21)20-15(12-3-2-4-13(17)9-12)16-14(18-20)11-5-7-19(16)8-6-11/h2-4,9,11,15-16H,5-8H2,1H3/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=114.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.338 g/mol  logS: -2.76983  SlogP: 2.2746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18736  Sterimol/B1: 2.08433  Sterimol/B2: 3.54741  Sterimol/B3: 3.92887
  Sterimol/B4: 8.21884  Sterimol/L: 12.4745 
 
 Surface and Volume Properties
  Accessible surface: 492.103  Positive charged surface: 326.65  Negative charged surface: 165.453  Volume: 269.375
  Hydrophobic surface: 449.817  Hydrophilic surface: 42.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.