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ACROSORGANICS-ZINC05116654

 MMsINC code: MMs00018665
Type: Neutral
Formula: C12H12N3+
SMILES:   [nH+]1c2c(n(C)c1N)c1c(cc2)cccc1
InChI:   InChI=1/C12H11N3/c1-15-11-9-5-3-2-4-8(9)6-7-10(11)14-12(15)13/h2-7H,1H3,(H2,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.91269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.249 g/mol  logS: -3.8747  SlogP: 2.087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00865001  Sterimol/B1: 2.23193  Sterimol/B2: 2.38585  Sterimol/B3: 2.38668
  Sterimol/B4: 7.1132  Sterimol/L: 12.2221 
 
 Surface and Volume Properties
  Accessible surface: 397.483  Positive charged surface: 274.619  Negative charged surface: 117.245  Volume: 198.625
  Hydrophobic surface: 263.807  Hydrophilic surface: 133.676
 
 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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Ions/Tautomers related molecules


MMs00018666
ACROSORGANICS-ZINC05116654