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ACROSORGANICS-ZINC00158598

 MMsINC code: MMs00005833
Type: Neutral
Formula: C6H9N2+
SMILES:   [NH3+]Cc1ccncc1
InChI:   InChI=1/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.152 g/mol  logS: 0.23273  SlogP: 0.0899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113238  Sterimol/B1: 2.45125  Sterimol/B2: 2.52004  Sterimol/B3: 2.72212
  Sterimol/B4: 4.85395  Sterimol/L: 9.19989 
 
 Surface and Volume Properties
  Accessible surface: 291.6  Positive charged surface: 241.804  Negative charged surface: 49.7962  Volume: 117.625
  Hydrophobic surface: 194.279  Hydrophilic surface: 97.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00005834
ACROSORGANICS-ZINC00158598