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CHEMDIV-ZINC02347204

 MMsINC code: MMs00874205
Type: Tautomer
Formula: C20H23N7
SMILES:   n1c(c2cc(C)c(cc2nc1NC=1NCN(CN=1)Cc1cccnc1)C)C
InChI:   InChI=1/C20H23N7/c1-13-7-17-15(3)24-20(25-18(17)8-14(13)2)26-19-22-11-27(12-23-19)10-16-5-4-6-21-9-16/h4-9H,10-12H2,1-3H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.453 g/mol  logS: -4.10296  SlogP: 3.00476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388775  Sterimol/B1: 3.19757  Sterimol/B2: 3.58791  Sterimol/B3: 4.25241
  Sterimol/B4: 7.02096  Sterimol/L: 17.6366 
 
 Surface and Volume Properties
  Accessible surface: 638.02  Positive charged surface: 461.034  Negative charged surface: 171.675  Volume: 354.125
  Hydrophobic surface: 502.616  Hydrophilic surface: 135.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00874204
CHEMDIV-ZINC02347204