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CHEMDIV-ZINC06369911

 MMsINC code: MMs00998507
Type: Tautomer
Formula: C7H7N3
SMILES:   [nH]1c2cccnc2nc1C
InChI:   InChI=1/C7H7N3/c1-5-9-6-3-2-4-8-7(6)10-5/h2-4H,1H3,(H,8,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -1.77579  SlogP: 1.26632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152204  Sterimol/B1: 2.09784  Sterimol/B2: 2.51277  Sterimol/B3: 3.27924
  Sterimol/B4: 3.90345  Sterimol/L: 10.4026 
 
 Surface and Volume Properties
  Accessible surface: 310.605  Positive charged surface: 204.278  Negative charged surface: 106.327  Volume: 129.75
  Hydrophobic surface: 239.056  Hydrophilic surface: 71.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00998506
CHEMDIV-ZINC06369911