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ASINEX-ZINC00096070

 MMsINC code: MMs00074098
Type: Neutral
Formula: C10H12N3+
SMILES:   [nH+]1c2nc(cc(c2ccc1N)C)C
InChI:   InChI=1/C10H11N3/c1-6-5-7(2)12-10-8(6)3-4-9(11)13-10/h3-5H,1-2H3,(H2,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.227 g/mol  logS: -3.21996  SlogP: 1.24794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193081  Sterimol/B1: 1.969  Sterimol/B2: 2.37988  Sterimol/B3: 2.38021
  Sterimol/B4: 7.22023  Sterimol/L: 11.2989 
 
 Surface and Volume Properties
  Accessible surface: 380.522  Positive charged surface: 258.965  Negative charged surface: 116.022  Volume: 180.25
  Hydrophobic surface: 265.639  Hydrophilic surface: 114.883
 
 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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Ions/Tautomers related molecules


MMs00074099
ASINEX-ZINC00096070