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CHEMBRIDGE-ZINC00539644

 MMsINC code: MMs00631619
Type: Tautomer
Formula: C16H17N5
SMILES:   [nH]1c2c(nc1NC(NCCc1ccccc1)=N)cccc2
InChI:   InChI=1/C16H17N5/c17-15(18-11-10-12-6-2-1-3-7-12)21-16-19-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2,(H4,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.347 g/mol  logS: -4.47976  SlogP: 2.74184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504703  Sterimol/B1: 3.52586  Sterimol/B2: 3.70586  Sterimol/B3: 3.98267
  Sterimol/B4: 6.67858  Sterimol/L: 16.9784 
 
 Surface and Volume Properties
  Accessible surface: 552.981  Positive charged surface: 331.267  Negative charged surface: 221.714  Volume: 278.75
  Hydrophobic surface: 413.168  Hydrophilic surface: 139.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:


MMs00631618
CHEMBRIDGE-ZINC00539644