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CHEMDIV-ZINC04733716

 MMsINC code: MMs00945948
Type: Neutral
Formula: C19H17N4+
SMILES:   [nH+]1c2n(C=CC=C2)c(Nc2ccccc2C)c1-c1cccnc1
InChI:   InChI=1/C19H16N4/c1-14-7-2-3-9-16(14)21-19-18(15-8-6-11-20-13-15)22-17-10-4-5-12-23(17)19/h2-13,21H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.373 g/mol  logS: -3.82042  SlogP: 3.91372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128847  Sterimol/B1: 2.26482  Sterimol/B2: 2.31222  Sterimol/B3: 5.38355
  Sterimol/B4: 9.4415  Sterimol/L: 14.168 
 
 Surface and Volume Properties
  Accessible surface: 539.597  Positive charged surface: 362.953  Negative charged surface: 176.645  Volume: 304.75
  Hydrophobic surface: 463.343  Hydrophilic surface: 76.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00945949
CHEMDIV-ZINC04733716