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AURORAFEINCHEMIE-ZINC03956684

 MMsINC code: MMs00458428
Type: Neutral
Formula: C12H11N6+
SMILES:   [nH+]1c2ncnc(N\N=C\c3ccccc3)c2[nH]c1
InChI:   InChI=1/C12H10N6/c1-2-4-9(5-3-1)6-17-18-12-10-11(14-7-13-10)15-8-16-12/h1-8H,(H2,13,14,15,16,18)/p+1/b17-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.262 g/mol  logS: -3.38084  SlogP: 1.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.00513e-08  Sterimol/B1: 2.09816  Sterimol/B2: 2.0982  Sterimol/B3: 4.32834
  Sterimol/B4: 4.57215  Sterimol/L: 15.6699 
 
 Surface and Volume Properties
  Accessible surface: 476.93  Positive charged surface: 341.981  Negative charged surface: 134.949  Volume: 227.875
  Hydrophobic surface: 252.815  Hydrophilic surface: 224.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00458429
AURORAFEINCHEMIE-ZINC03956684