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ACROSORGANICS-ZINC00119677

 MMsINC code: MMs00004161
Type: Tautomer
Formula: C8H11N3+2
SMILES:   [nH+]1c2c([nH]c1C[NH3+])cccc2
InChI:   InChI=1/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.197 g/mol  logS: -1.25254  SlogP: -0.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472407  Sterimol/B1: 2.44761  Sterimol/B2: 2.78832  Sterimol/B3: 3.30843
  Sterimol/B4: 4.72  Sterimol/L: 11.534 
 
 Surface and Volume Properties
  Accessible surface: 355.319  Positive charged surface: 272.177  Negative charged surface: 83.1423  Volume: 154.25
  Hydrophobic surface: 198.211  Hydrophilic surface: 157.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00004160
ACROSORGANICS-ZINC00119677