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CHEMDIV-ZINC03896514

 MMsINC code: MMs00917974
Type: Tautomer
Formula: C21H17N5
SMILES:   [nH]1cc(c2c1cccc2)-c1nc2n(C=CN=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C21H17N5/c1-14-6-8-15(9-7-14)24-21-20(25-19-13-22-10-11-26(19)21)17-12-23-18-5-3-2-4-16(17)18/h2-13,23-24H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.402 g/mol  logS: -5.09455  SlogP: 4.94412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118637  Sterimol/B1: 2.42495  Sterimol/B2: 2.44899  Sterimol/B3: 5.41832
  Sterimol/B4: 9.38831  Sterimol/L: 15.5435 
 
 Surface and Volume Properties
  Accessible surface: 596.165  Positive charged surface: 366.381  Negative charged surface: 219.26  Volume: 331.375
  Hydrophobic surface: 482.128  Hydrophilic surface: 114.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs00917973
CHEMDIV-ZINC03896514