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ACROSORGANICS-ZINC04798508

 MMsINC code: MMs00018594
Type: Tautomer
Formula: C5H7N2+
SMILES:   [nH+]1ccccc1N
InChI:   InChI=1/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 95.125 g/mol  logS: -0.13449  SlogP: 0.0829  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.42282e-09  Sterimol/B1: 2.09716  Sterimol/B2: 2.09737  Sterimol/B3: 2.49192
  Sterimol/B4: 4.86741  Sterimol/L: 8.65824 
 
 Surface and Volume Properties
  Accessible surface: 259.971  Positive charged surface: 194.362  Negative charged surface: 65.6096  Volume: 99.5
  Hydrophobic surface: 142.135  Hydrophilic surface: 117.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs00018593
ACROSORGANICS-ZINC04798508