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ALFAAESAR-ZINC00165409

 MMsINC code: MMs00020581
Type: Tautomer
Formula: C6H7N3
SMILES:   n1cc(ccc1)C(N)=N
InChI:   InChI=1/C6H7N3/c7-6(8)5-2-1-3-9-4-5/h1-4H,(H3,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.514 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: 2.81065e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09783  Sterimol/B3: 2.99785
  Sterimol/B4: 4.21789  Sterimol/L: 9.78627 
 
 Surface and Volume Properties
  Accessible surface: 286.275  Positive charged surface: 195.409  Negative charged surface: 90.8656  Volume: 120.125
  Hydrophobic surface: 158.697  Hydrophilic surface: 127.578
 
 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:


MMs00020580
ALFAAESAR-ZINC00165409