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ALFAAESAR-ZINC02389932

 MMsINC code: MMs00023119
Type: Neutral
Formula: C6H8N3+
SMILES:   [NH2+]=C(N)c1ccncc1
InChI:   InChI=1/C6H7N3/c7-6(8)5-1-3-9-4-2-5/h1-4H,(H3,7,8)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.58384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.151 g/mol  logS: -0.55523  SlogP: -1.454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967206  Sterimol/B1: 2.15633  Sterimol/B2: 2.40379  Sterimol/B3: 2.84188
  Sterimol/B4: 4.70913  Sterimol/L: 9.1059 
 
 Surface and Volume Properties
  Accessible surface: 305.907  Positive charged surface: 237.38  Negative charged surface: 68.5261  Volume: 125.5
  Hydrophobic surface: 163.074  Hydrophilic surface: 142.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00023120
ALFAAESAR-ZINC02389932