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CHEMDIV-ZINC00203638

 MMsINC code: MMs00838974
Type: Neutral
Formula: C19H15N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)c1ccncc1
InChI:   InChI=1/C19H14N4/c1-2-6-15-14(5-1)19-22-16-7-3-4-8-17(16)23(19)18(21-15)13-9-11-20-12-10-13/h1-12,18,21H/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.357 g/mol  logS: -4.69565  SlogP: 3.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143022  Sterimol/B1: 3.82375  Sterimol/B2: 4.30395  Sterimol/B3: 4.6226
  Sterimol/B4: 7.34631  Sterimol/L: 13.534 
 
 Surface and Volume Properties
  Accessible surface: 517.333  Positive charged surface: 342.518  Negative charged surface: 174.815  Volume: 294.125
  Hydrophobic surface: 446.743  Hydrophilic surface: 70.59
 
 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


MMs00838975
CHEMDIV-ZINC00203638