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CHEMBLOCK-ZINC01079332

 MMsINC code: MMs00514775
Type: Tautomer
Formula: C21H21N7
SMILES:   n1c(nc(nc1NC(C)C)-n1ccnc1)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H21N7/c1-16(2)23-19-24-20(27-14-13-22-15-27)26-21(25-19)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16H,1-2H3,(H,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.448 g/mol  logS: -6.60352  SlogP: 4.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112869  Sterimol/B1: 2.82552  Sterimol/B2: 4.49916  Sterimol/B3: 4.78473
  Sterimol/B4: 9.2908  Sterimol/L: 14.6222 
 
 Surface and Volume Properties
  Accessible surface: 657.302  Positive charged surface: 434.742  Negative charged surface: 222.56  Volume: 367.875
  Hydrophobic surface: 532.242  Hydrophilic surface: 125.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00514774
CHEMBLOCK-ZINC01079332