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PUBCHEM-ZINC05117211

 MMsINC code: MMs03204801
Type: Tautomer
Formula: C12H10N4
SMILES:   [nH]1cc-2nc(nc-2cc1)-c1ccc(N)cc1
InChI:   InChI=1/C12H10N4/c13-9-3-1-8(2-4-9)12-15-10-5-6-14-7-11(10)16-12/h1-7,14H,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.24 g/mol  logS: -2.95298  SlogP: 2.1587  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.10369e-06  Sterimol/B1: 2.09912  Sterimol/B2: 2.10264  Sterimol/B3: 2.75235
  Sterimol/B4: 5.17061  Sterimol/L: 14.4417 
 
 Surface and Volume Properties
  Accessible surface: 413.789  Positive charged surface: 235.072  Negative charged surface: 173.181  Volume: 202.375
  Hydrophobic surface: 294.318  Hydrophilic surface: 119.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03204800
PUBCHEM-ZINC05117211