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CHEMDIV-ZINC05696207

 MMsINC code: MMs00997190
Type: Tautomer
Formula: C19H17N5
SMILES:   [nH]1c2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2nc1
InChI:   InChI=1/C19H17N5/c1-3-7-15(8-4-1)11-24(12-16-9-5-2-6-10-16)19-17-18(21-13-20-17)22-14-23-19/h1-10,13-14H,11-12H2,(H,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.38 g/mol  logS: -5.24641  SlogP: 4.0925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287483  Sterimol/B1: 3.70429  Sterimol/B2: 3.89013  Sterimol/B3: 5.52614
  Sterimol/B4: 6.03462  Sterimol/L: 13.8455 
 
 Surface and Volume Properties
  Accessible surface: 542.464  Positive charged surface: 373.936  Negative charged surface: 168.527  Volume: 313.25
  Hydrophobic surface: 452.205  Hydrophilic surface: 90.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs00997189
CHEMDIV-ZINC05696207