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PEAKDALE-ZINC01738938

 MMsINC code: MMs02614540
Type: Neutral
Formula: C21H20FN6+
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCCn2cc[nH+]c2)c1)-c1ccncc1
InChI:   InChI=1/C21H19FN6/c22-18-4-2-16(3-5-18)19-14-20(25-8-1-12-28-13-11-24-15-28)27-21(26-19)17-6-9-23-10-7-17/h2-7,9-11,13-15H,1,8,12H2,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.431 g/mol  logS: -4.98309  SlogP: 3.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287443  Sterimol/B1: 2.67482  Sterimol/B2: 3.8017  Sterimol/B3: 4.2571
  Sterimol/B4: 10.8318  Sterimol/L: 17.9375 
 
 Surface and Volume Properties
  Accessible surface: 680.319  Positive charged surface: 499.429  Negative charged surface: 170.9  Volume: 365.125
  Hydrophobic surface: 499.977  Hydrophilic surface: 180.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs02614541
PEAKDALE-ZINC01738938