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ASINEX-ZINC04873491

 MMsINC code: MMs00391240
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-/m1/s1

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Potential Energy
Epot(MMFF94)=60.8015 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: 0.200717  Sterimol/B1: 2.16524  Sterimol/B2: 2.52744  Sterimol/B3: 6.90178
  Sterimol/B4: 8.78724  Sterimol/L: 14.0281 
 
 Surface and Volume Properties
  Accessible surface: 555.785  Positive charged surface: 331.526  Negative charged surface: 190.711  Volume: 323.5
  Hydrophobic surface: 397.672  Hydrophilic surface: 158.113
 
 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


MMs00391241
ASINEX-ZINC04873491