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NCID-ZINC01628368

 MMsINC code: MMs02274206
Type: Tautomer
Formula: C6H7N5
SMILES:   [nH]1c2nc(nc(N)c2nc1)C
InChI:   InChI=1/C6H7N5/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H3,7,8,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.157 g/mol  logS: -1.49637  SlogP: 0.24352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182872  Sterimol/B1: 2.09807  Sterimol/B2: 2.51205  Sterimol/B3: 3.22106
  Sterimol/B4: 5.41092  Sterimol/L: 10.4655 
 
 Surface and Volume Properties
  Accessible surface: 323.526  Positive charged surface: 250.498  Negative charged surface: 73.0283  Volume: 133
  Hydrophobic surface: 163.826  Hydrophilic surface: 159.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02274205
NCID-ZINC01628368