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KEYORGANICS-ZINC01397381

 MMsINC code: MMs02104036
Type: Neutral
Formula: C10H9FN5+
SMILES:   Fc1cc2[nH]c([nH+]c2cc1)Cn1ncnc1
InChI:   InChI=1/C10H8FN5/c11-7-1-2-8-9(3-7)15-10(14-8)4-16-6-12-5-13-16/h1-3,5-6H,4H2,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.215 g/mol  logS: -2.1674  SlogP: 1.0273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204832  Sterimol/B1: 2.52344  Sterimol/B2: 2.94094  Sterimol/B3: 3.01534
  Sterimol/B4: 5.2065  Sterimol/L: 13.1572 
 
 Surface and Volume Properties
  Accessible surface: 410.409  Positive charged surface: 282.62  Negative charged surface: 127.788  Volume: 193.25
  Hydrophobic surface: 277.032  Hydrophilic surface: 133.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02104037
KEYORGANICS-ZINC01397381