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OTAVA-ZINC04744650

 MMsINC code: MMs02585282
Type: Tautomer
Formula: C17H16N4
SMILES:   n1c2c(nc3n(c4c(c13)cccc4)CCCN)cccc2
InChI:   InChI=1/C17H16N4/c18-10-5-11-21-15-9-4-1-6-12(15)16-17(21)20-14-8-3-2-7-13(14)19-16/h1-4,6-9H,5,10-11,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.343 g/mol  logS: -4.28622  SlogP: 3.3529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462515  Sterimol/B1: 2.53878  Sterimol/B2: 2.91255  Sterimol/B3: 3.27479
  Sterimol/B4: 9.59102  Sterimol/L: 13.6955 
 
 Surface and Volume Properties
  Accessible surface: 526.17  Positive charged surface: 336.87  Negative charged surface: 183.457  Volume: 274.75
  Hydrophobic surface: 420.711  Hydrophilic surface: 105.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02585281
OTAVA-ZINC04744650