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PEAKDALE-ZINC01499833

 MMsINC code: MMs02611694
Type: Neutral
Formula: C17H15N5
SMILES:   n1-2c(cnc1C)C(=Nc1c-2cccc1)NCc1ccncc1
InChI:   InChI=1/C17H15N5/c1-12-19-11-16-17(20-10-13-6-8-18-9-7-13)21-14-4-2-3-5-15(14)22(12)16/h2-9,11H,10H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.342 g/mol  logS: -2.7812  SlogP: 3.02362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500864  Sterimol/B1: 2.4928  Sterimol/B2: 3.62078  Sterimol/B3: 3.62344
  Sterimol/B4: 7.87281  Sterimol/L: 15.2774 
 
 Surface and Volume Properties
  Accessible surface: 531.902  Positive charged surface: 359.962  Negative charged surface: 171.94  Volume: 284
  Hydrophobic surface: 466.181  Hydrophilic surface: 65.721
 
 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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Ions/Tautomers related molecules


MMs02611695
PEAKDALE-ZINC01499833