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IFLAB-ZINC04059872

 MMsINC code: MMs02010273
Type: Neutral
Formula: C12H12N5+
SMILES:   [nH+]1c2ncnc(Nc3cc(ccc3)C)c2[nH]c1
InChI:   InChI=1/C12H11N5/c1-8-3-2-4-9(5-8)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(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)=30.3569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.263 g/mol  logS: -3.85305  SlogP: 1.82402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00519762  Sterimol/B1: 2.29179  Sterimol/B2: 2.53475  Sterimol/B3: 2.68913
  Sterimol/B4: 6.36868  Sterimol/L: 14.1501 
 
 Surface and Volume Properties
  Accessible surface: 444.939  Positive charged surface: 325.144  Negative charged surface: 119.796  Volume: 218.75
  Hydrophobic surface: 261.75  Hydrophilic surface: 183.189
 
 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


MMs02010274
IFLAB-ZINC04059872