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ASINEX-ZINC00353740

 MMsINC code: MMs00123115
Type: Tautomer
Formula: C20H16N4+2
SMILES:   [nH+]1c2c([nH]c1-c1ccc(cc1)-c1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C20H14N4/c1-2-6-16-15(5-1)21-19(22-16)13-9-11-14(12-10-13)20-23-17-7-3-4-8-18(17)24-20/h1-12H,(H,21,22)(H,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.376 g/mol  logS: -7.54682  SlogP: 3.6114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00573499  Sterimol/B1: 2.49965  Sterimol/B2: 2.69992  Sterimol/B3: 3.29154
  Sterimol/B4: 4.68686  Sterimol/L: 19.5167 
 
 Surface and Volume Properties
  Accessible surface: 568.848  Positive charged surface: 354.2  Negative charged surface: 214.648  Volume: 307.875
  Hydrophobic surface: 443.419  Hydrophilic surface: 125.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs00123114
ASINEX-ZINC00353740