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ACDBLOCKS-ZINC04235093

 MMsINC code: MMs00002366
Type: Neutral
Formula: C14H14N3+
SMILES:   [nH+]1c2n(cc1-c1ccc(cc1)CC)C=CC=N2
InChI:   InChI=1/C14H13N3/c1-2-11-4-6-12(7-5-11)13-10-17-9-3-8-15-14(17)16-13/h3-10H,2H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.287 g/mol  logS: -4.42303  SlogP: 2.71817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257513  Sterimol/B1: 2.29012  Sterimol/B2: 3.50014  Sterimol/B3: 3.64337
  Sterimol/B4: 3.9213  Sterimol/L: 15.8758 
 
 Surface and Volume Properties
  Accessible surface: 458.548  Positive charged surface: 332.805  Negative charged surface: 125.742  Volume: 231.875
  Hydrophobic surface: 317.311  Hydrophilic surface: 141.237
 
 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


MMs00002367
ACDBLOCKS-ZINC04235093