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ALFAAESAR-ZINC02389932

 MMsINC code: MMs00023120
Type: Tautomer
Formula: C6H7N3
SMILES:   n1ccc(cc1)C(N)=N
InChI:   InChI=1/C6H7N3/c7-6(8)5-1-3-9-4-2-5/h1-4H,(H3,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.143 g/mol  logS: -0.57962  SlogP: 0.36567  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.21808e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09867  Sterimol/B3: 2.51001
  Sterimol/B4: 5.05234  Sterimol/L: 9.17296 
 
 Surface and Volume Properties
  Accessible surface: 282.425  Positive charged surface: 196.036  Negative charged surface: 86.3886  Volume: 120.125
  Hydrophobic surface: 155.629  Hydrophilic surface: 126.796
 
 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:


MMs00023119
ALFAAESAR-ZINC02389932