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ENAMINE-ZINC05695112

 MMsINC code: MMs01634594
Type: Tautomer
Formula: C23H18N6
SMILES:   [nH]1c2c(nc1N\N=C\c1cn(nc1-c1ccccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C23H18N6/c1-3-9-17(10-4-1)22-18(16-29(28-22)19-11-5-2-6-12-19)15-24-27-23-25-20-13-7-8-14-21(20)26-23/h1-16H,(H2,25,26,27)/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.439 g/mol  logS: -6.57744  SlogP: 4.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116882  Sterimol/B1: 2.69947  Sterimol/B2: 2.9345  Sterimol/B3: 3.08943
  Sterimol/B4: 7.63719  Sterimol/L: 20.5031 
 
 Surface and Volume Properties
  Accessible surface: 636.714  Positive charged surface: 361.615  Negative charged surface: 275.099  Volume: 367.75
  Hydrophobic surface: 518.901  Hydrophilic surface: 117.813
 
 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: 0
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Parent related molecule:


MMs01634593
ENAMINE-ZINC05695112