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ENAMINE-ZINC03231168

 MMsINC code: MMs01319181
Type: Neutral
Formula: C21H20FN6+
SMILES:   Fc1ccccc1-n1c(C)c(cc1C)C1n2c3c([nH+]c2N=C(N1)N)cccc3
InChI:   InChI=1/C21H19FN6/c1-12-11-14(13(2)27(12)17-9-5-3-7-15(17)22)19-25-20(23)26-21-24-16-8-4-6-10-18(16)28(19)21/h3-11,19H,1-2H3,(H3,23,24,25,26)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-33.6603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.431 g/mol  logS: -5.40033  SlogP: 3.19384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179051  Sterimol/B1: 2.2013  Sterimol/B2: 5.58615  Sterimol/B3: 6.89297
  Sterimol/B4: 7.08825  Sterimol/L: 15.1266 
 
 Surface and Volume Properties
  Accessible surface: 609.452  Positive charged surface: 383.886  Negative charged surface: 225.567  Volume: 355.625
  Hydrophobic surface: 446.505  Hydrophilic surface: 162.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01319182
ENAMINE-ZINC03231168