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IFLAB-ZINC02719599

 MMsINC code: MMs02001367
Type: Neutral
Formula: C13H14N5+
SMILES:   [nH+]1c2ncnc(Nc3cc(ccc3C)C)c2[nH]c1
InChI:   InChI=1/C13H13N5/c1-8-3-4-9(2)10(5-8)18-13-11-12(15-6-14-11)16-7-17-13/h3-7H,1-2H3,(H2,14,15,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.29 g/mol  logS: -4.01352  SlogP: 2.13244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231874  Sterimol/B1: 2.15433  Sterimol/B2: 2.77363  Sterimol/B3: 3.08275
  Sterimol/B4: 7.47022  Sterimol/L: 13.5287 
 
 Surface and Volume Properties
  Accessible surface: 467.293  Positive charged surface: 345.295  Negative charged surface: 121.998  Volume: 237.875
  Hydrophobic surface: 293.956  Hydrophilic surface: 173.337
 
 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


MMs02001368
IFLAB-ZINC02719599