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APOLLO-ZINC02168981

 MMsINC code: MMs00050949
Type: Tautomer
Formula: C7H10N3+
SMILES:   [nH+]1ccn(CCC#N)c1C
InChI:   InChI=1/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.178 g/mol  logS: -0.1103  SlogP: 0.790704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108127  Sterimol/B1: 1.969  Sterimol/B2: 2.74355  Sterimol/B3: 2.87289
  Sterimol/B4: 6.04957  Sterimol/L: 10.9933 
 
 Surface and Volume Properties
  Accessible surface: 338.574  Positive charged surface: 260.614  Negative charged surface: 77.9601  Volume: 146
  Hydrophobic surface: 166.348  Hydrophilic surface: 172.226
 
 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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Parent related molecule:


MMs00050948
APOLLO-ZINC02168981