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IFLAB-ZINC02719609

 MMsINC code: MMs02001379
Type: Tautomer
Formula: C11H10N6
SMILES:   [nH]1c2ncnc(NCc3ncccc3)c2nc1
InChI:   InChI=1/C11H10N6/c1-2-4-12-8(3-1)5-13-10-9-11(15-6-14-9)17-7-16-10/h1-4,6-7H,5H2,(H2,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.243 g/mol  logS: -2.24234  SlogP: 1.6264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652428  Sterimol/B1: 2.40406  Sterimol/B2: 4.43632  Sterimol/B3: 4.78199
  Sterimol/B4: 4.9827  Sterimol/L: 14.0208 
 
 Surface and Volume Properties
  Accessible surface: 445.389  Positive charged surface: 340.967  Negative charged surface: 104.422  Volume: 208.25
  Hydrophobic surface: 295.047  Hydrophilic surface: 150.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs02001378
IFLAB-ZINC02719609