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CHEMDIV-ZINC06732907

 MMsINC code: MMs01004424
Type: Tautomer
Formula: C20H19N5
SMILES:   n12C=CC=Nc1nc(-c1cccnc1)c2Nc1c(cccc1C)CC
InChI:   InChI=1/C20H19N5/c1-3-15-8-4-7-14(2)17(15)23-19-18(16-9-5-10-21-13-16)24-20-22-11-6-12-25(19)20/h4-13,23H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.407 g/mol  logS: -4.96788  SlogP: 4.74609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312058  Sterimol/B1: 2.27879  Sterimol/B2: 2.43591  Sterimol/B3: 7.98134
  Sterimol/B4: 8.42626  Sterimol/L: 14.2033 
 
 Surface and Volume Properties
  Accessible surface: 559.016  Positive charged surface: 367.828  Negative charged surface: 191.188  Volume: 326.75
  Hydrophobic surface: 445.361  Hydrophilic surface: 113.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01004423
CHEMDIV-ZINC06732907