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CHEMBRIDGE-ZINC00728293

 MMsINC code: MMs00642528
Type: Tautomer
Formula: C20H19N7
SMILES:   n1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C20H19N7/c1-2-6-16(7-3-1)27-20-17(14-24-27)19(22-15-23-20)26-12-10-25(11-13-26)18-8-4-5-9-21-18/h1-9,14-15H,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.421 g/mol  logS: -4.21521  SlogP: 2.5371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202659  Sterimol/B1: 2.94976  Sterimol/B2: 3.0313  Sterimol/B3: 3.56774
  Sterimol/B4: 5.61809  Sterimol/L: 20.3458 
 
 Surface and Volume Properties
  Accessible surface: 609.388  Positive charged surface: 430.081  Negative charged surface: 174.399  Volume: 342
  Hydrophobic surface: 517.564  Hydrophilic surface: 91.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00642527
CHEMBRIDGE-ZINC00728293