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IFLAB-ZINC04243239

 MMsINC code: MMs02028389
Type: Tautomer
Formula: C7H7N3
SMILES:   [nH]1c2ccc(nc2nc1)C
InChI:   InChI=1/C7H7N3/c1-5-2-3-6-7(10-5)9-4-8-6/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)=21.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -2.09689  SlogP: 1.26632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168046  Sterimol/B1: 2.09721  Sterimol/B2: 2.51267  Sterimol/B3: 2.87036
  Sterimol/B4: 4.58718  Sterimol/L: 10.4077 
 
 Surface and Volume Properties
  Accessible surface: 308.56  Positive charged surface: 206.514  Negative charged surface: 102.046  Volume: 128.875
  Hydrophobic surface: 233.903  Hydrophilic surface: 74.657
 
 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:


MMs02028388
IFLAB-ZINC04243239