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CHEMBRIDGE-ZINC00755126

 MMsINC code: MMs00643648
Type: Tautomer
Formula: C21H20N6
SMILES:   n1cnc2n(ncc2c1N1CCN(CC1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H20N6/c1-3-7-17(8-4-1)25-11-13-26(14-12-25)20-19-15-24-27(21(19)23-16-22-20)18-9-5-2-6-10-18/h1-10,15-16H,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.433 g/mol  logS: -5.16209  SlogP: 3.1421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326687  Sterimol/B1: 3.2017  Sterimol/B2: 3.21195  Sterimol/B3: 3.23606
  Sterimol/B4: 5.76121  Sterimol/L: 20.3873 
 
 Surface and Volume Properties
  Accessible surface: 614.027  Positive charged surface: 402.635  Negative charged surface: 206.478  Volume: 344.75
  Hydrophobic surface: 529.732  Hydrophilic surface: 84.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00643646
CHEMBRIDGE-ZINC00755126