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CHEMDIV-ZINC00223067

 MMsINC code: MMs00844044
Type: Neutral
Formula: C21H18FN4+
SMILES:   Fc1ccccc1C1n2c3c([nH+]c2NC(C1)c1cccnc1)cccc3
InChI:   InChI=1/C21H17FN4/c22-16-8-2-1-7-15(16)20-12-18(14-6-5-11-23-13-14)25-21-24-17-9-3-4-10-19(17)26(20)21/h1-11,13,18,20H,12H2,(H,24,25)/p+1/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.401 g/mol  logS: -4.99565  SlogP: 4.3268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119467  Sterimol/B1: 2.52092  Sterimol/B2: 3.29976  Sterimol/B3: 5.40766
  Sterimol/B4: 8.67745  Sterimol/L: 15.3138 
 
 Surface and Volume Properties
  Accessible surface: 575.395  Positive charged surface: 364.98  Negative charged surface: 210.415  Volume: 331.875
  Hydrophobic surface: 495.537  Hydrophilic surface: 79.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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


MMs00844045
CHEMDIV-ZINC00223067