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ASINEX-ZINC04873488

 MMsINC code: MMs00391238
Type: Neutral
Formula: C17H23FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)C(=O)N)CC
InChI:   InChI=1/C17H23FN6O/c1-2-15(23-9-7-13(8-10-23)16(19)25)17-20-21-22-24(17)11-12-3-5-14(18)6-4-12/h3-6,13,15H,2,7-11H2,1H3,(H2,19,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=59.4521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.41 g/mol  logS: -2.11202  SlogP: 1.8708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803103  Sterimol/B1: 2.40569  Sterimol/B2: 2.96345  Sterimol/B3: 4.47574
  Sterimol/B4: 7.358  Sterimol/L: 17.0674 
 
 Surface and Volume Properties
  Accessible surface: 563.895  Positive charged surface: 332.274  Negative charged surface: 197.974  Volume: 322.375
  Hydrophobic surface: 407.481  Hydrophilic surface: 156.414
 
 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


MMs00391239
ASINEX-ZINC04873488