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KEYORGANICS-ZINC04002549

 MMsINC code: MMs02115200
Type: Tautomer
Formula: C10H8N6
SMILES:   [nH]1nnnc1-c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C10H8N6/c1-3-9(16-6-5-11-7-16)4-2-8(1)10-12-14-15-13-10/h1-7H,(H,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.216 g/mol  logS: -2.34321  SlogP: 1.0524  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.40998e-07  Sterimol/B1: 2.09946  Sterimol/B2: 2.10073  Sterimol/B3: 2.42217
  Sterimol/B4: 4.83631  Sterimol/L: 14.17 
 
 Surface and Volume Properties
  Accessible surface: 389.365  Positive charged surface: 196.281  Negative charged surface: 159.748  Volume: 193
  Hydrophobic surface: 274.146  Hydrophilic surface: 115.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02115199
KEYORGANICS-ZINC04002549