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NCID-ZINC04367297

 MMsINC code: MMs02384508
Type: Tautomer
Formula: C12H12N6
SMILES:   [nH]1c2ncnc(N)c2nc1NCc1ccccc1
InChI:   InChI=1/C12H12N6/c13-10-9-11(16-7-15-10)18-12(17-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,13,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.27 g/mol  logS: -3.67018  SlogP: 1.8136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575806  Sterimol/B1: 3.61673  Sterimol/B2: 3.6171  Sterimol/B3: 3.61959
  Sterimol/B4: 4.23797  Sterimol/L: 15.3706 
 
 Surface and Volume Properties
  Accessible surface: 472.841  Positive charged surface: 325.418  Negative charged surface: 147.423  Volume: 228.125
  Hydrophobic surface: 254.806  Hydrophilic surface: 218.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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:


MMs02384507
NCID-ZINC04367297