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NCID-ZINC03954290

 MMsINC code: MMs02382242
Type: Tautomer
Formula: C10H11N7
SMILES:   [nH]1cc(nc1)CCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C10H11N7/c1(7-3-11-4-13-7)2-12-9-8-10(15-5-14-8)17-6-16-9/h3-6H,1-2H2,(H,11,13)(H2,12,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.247 g/mol  logS: -2.16617  SlogP: 0.73057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256733  Sterimol/B1: 2.23912  Sterimol/B2: 3.09855  Sterimol/B3: 3.42035
  Sterimol/B4: 5.65537  Sterimol/L: 14.8581 
 
 Surface and Volume Properties
  Accessible surface: 452.442  Positive charged surface: 376.277  Negative charged surface: 76.1656  Volume: 209.375
  Hydrophobic surface: 249.751  Hydrophilic surface: 202.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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:


MMs02382240
NCID-ZINC03954290