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ASINEX-ZINC00305769

 MMsINC code: MMs00114954
Type: Neutral
Formula: C13H14N3+
SMILES:   [nH+]1c2n(cc1C)-c1c(N2CC=C)cccc1
InChI:   InChI=1/C13H13N3/c1-3-8-15-11-6-4-5-7-12(11)16-9-10(2)14-13(15)16/h3-7,9H,1,8H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.276 g/mol  logS: -3.19971  SlogP: 2.23732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400407  Sterimol/B1: 2.57396  Sterimol/B2: 2.7688  Sterimol/B3: 2.88164
  Sterimol/B4: 7.98268  Sterimol/L: 11.7753 
 
 Surface and Volume Properties
  Accessible surface: 438.488  Positive charged surface: 299.935  Negative charged surface: 138.553  Volume: 221.125
  Hydrophobic surface: 335.101  Hydrophilic surface: 103.387
 
 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


MMs00114955
ASINEX-ZINC00305769