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NCID-ZINC04367261

 MMsINC code: MMs02384486
Type: Tautomer
Formula: C13H15N5
SMILES:   n1ccc(cc1NC(Nc1nccc(c1)C)=N)C
InChI:   InChI=1/C13H15N5/c1-9-3-5-15-11(7-9)17-13(14)18-12-8-10(2)4-6-16-12/h3-8H,1-2H3,(H3,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.298 g/mol  logS: -2.50689  SlogP: 2.55221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00714446  Sterimol/B1: 2.50541  Sterimol/B2: 2.54452  Sterimol/B3: 2.56692
  Sterimol/B4: 5.2781  Sterimol/L: 16.7166 
 
 Surface and Volume Properties
  Accessible surface: 489.992  Positive charged surface: 348.577  Negative charged surface: 141.415  Volume: 240.125
  Hydrophobic surface: 386.063  Hydrophilic surface: 103.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02384485
NCID-ZINC04367261