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PUBCHEM-ZINC06235569

 MMsINC code: MMs03628822
Type: Neutral
Formula: C20H17N4+
SMILES:   [n+]12c([nH]c3c1cccc3)-c1c(NC2(C)c2ncccc2)cccc1
InChI:   InChI=1/C20H16N4/c1-20(18-12-6-7-13-21-18)23-15-9-3-2-8-14(15)19-22-16-10-4-5-11-17(16)24(19)20/h2-13H,1H3,(H,22,23)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -5.35101  SlogP: 3.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267774  Sterimol/B1: 2.17399  Sterimol/B2: 4.69773  Sterimol/B3: 6.63441
  Sterimol/B4: 6.88843  Sterimol/L: 13.7435 
 
 Surface and Volume Properties
  Accessible surface: 535.044  Positive charged surface: 337.251  Negative charged surface: 197.792  Volume: 308.25
  Hydrophobic surface: 472.498  Hydrophilic surface: 62.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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: no related molecules available.