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ASINEX-ZINC04504513

 MMsINC code: MMs00345098
Type: Neutral
Formula: C15H20FN5O
SMILES:   Fc1ccccc1C(n1nnc(c1)C(=O)NCCN(C)C)C
InChI:   InChI=1/C15H20FN5O/c1-11(12-6-4-5-7-13(12)16)21-10-14(18-19-21)15(22)17-8-9-20(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,17,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.357 g/mol  logS: -1.82222  SlogP: 1.4134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056623  Sterimol/B1: 2.40519  Sterimol/B2: 2.45755  Sterimol/B3: 4.73748
  Sterimol/B4: 6.93844  Sterimol/L: 17.724 
 
 Surface and Volume Properties
  Accessible surface: 581.04  Positive charged surface: 381.725  Negative charged surface: 199.315  Volume: 294.125
  Hydrophobic surface: 454.686  Hydrophilic surface: 126.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00345099
ASINEX-ZINC04504513