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CHEMDIV-ZINC06899870

 MMsINC code: MMs01058388
Type: Neutral
Formula: C17H19N5O
SMILES:   O(CC)c1ccccc1Nc1ncnc2n3CCCCc3nc12
InChI:   InChI=1/C17H19N5O/c1-2-23-13-8-4-3-7-12(13)20-16-15-17(19-11-18-16)22-10-6-5-9-14(22)21-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -4.09435  SlogP: 3.57127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226053  Sterimol/B1: 2.03685  Sterimol/B2: 2.51867  Sterimol/B3: 3.39335
  Sterimol/B4: 9.00198  Sterimol/L: 15.6373 
 
 Surface and Volume Properties
  Accessible surface: 569.621  Positive charged surface: 434.743  Negative charged surface: 134.878  Volume: 296.75
  Hydrophobic surface: 457.893  Hydrophilic surface: 111.728
 
 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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Ions/Tautomers related molecules: no related molecules available.