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PUBCHEM-ZINC05115537

 MMsINC code: MMs03203449
Type: Neutral
Formula: C6H7N5
SMILES:   [nH]1c2c(nc(nc2)NC)nc1
InChI:   InChI=1/C6H7N5/c1-7-6-8-2-4-5(11-6)10-3-9-4/h2-3H,1H3,(H2,7,8,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.157 g/mol  logS: -1.87014  SlogP: 0.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123438  Sterimol/B1: 2.37495  Sterimol/B2: 2.37516  Sterimol/B3: 3.51893
  Sterimol/B4: 3.76997  Sterimol/L: 11.787 
 
 Surface and Volume Properties
  Accessible surface: 322.232  Positive charged surface: 271.349  Negative charged surface: 50.8828  Volume: 138.375
  Hydrophobic surface: 203.524  Hydrophilic surface: 118.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.