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MAYBRIDGE-ZINC00156702

 MMsINC code: MMs02143206
Type: Tautomer
Formula: C6H7N3
SMILES:   n1ccccc1C(N)=N
InChI:   InChI=1/C6H7N3/c7-6(8)5-3-1-2-4-9-5/h1-4H,(H3,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.143 g/mol  logS: -0.73254  SlogP: 0.36567  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.05195e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09813  Sterimol/B3: 2.64466
  Sterimol/B4: 4.85558  Sterimol/L: 9.81657 
 
 Surface and Volume Properties
  Accessible surface: 291.951  Positive charged surface: 190.576  Negative charged surface: 101.375  Volume: 120
  Hydrophobic surface: 159.997  Hydrophilic surface: 131.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02143205
MAYBRIDGE-ZINC00156702