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ASINEX-ZINC00287078

 MMsINC code: MMs00109187
Type: Neutral
Formula: C11H14N3+
SMILES:   [nH+]1c2c(cccc2)c(N)cc1N(C)C
InChI:   InChI=1/C11H13N3/c1-14(2)11-7-9(12)8-5-3-4-6-10(8)13-11/h3-7H,1-2H3,(H2,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.254 g/mol  logS: -1.90858  SlogP: 1.3021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152371  Sterimol/B1: 2.3792  Sterimol/B2: 2.40162  Sterimol/B3: 4.20397
  Sterimol/B4: 5.19563  Sterimol/L: 12.4389 
 
 Surface and Volume Properties
  Accessible surface: 403.165  Positive charged surface: 301.211  Negative charged surface: 96.4184  Volume: 196.125
  Hydrophobic surface: 326.164  Hydrophilic surface: 77.001
 
 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


MMs00109188
ASINEX-ZINC00287078