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ENAMINE-ZINC04692584

 MMsINC code: MMs01551080
Type: Neutral
Formula: C11H9FN5+
SMILES:   Fc1ccc(Nc2ncnc3[nH+]c[nH]c23)cc1
InChI:   InChI=1/C11H8FN5/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.226 g/mol  logS: -3.67411  SlogP: 1.6547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000584439  Sterimol/B1: 2.097  Sterimol/B2: 2.27764  Sterimol/B3: 4.01777
  Sterimol/B4: 4.8792  Sterimol/L: 13.864 
 
 Surface and Volume Properties
  Accessible surface: 424.917  Positive charged surface: 288.771  Negative charged surface: 136.146  Volume: 206
  Hydrophobic surface: 242.502  Hydrophilic surface: 182.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01551081
ENAMINE-ZINC04692584