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ACDBLOCKS-ZINC04235034

 MMsINC code: MMs00002323
Type: Neutral
Formula: C14H14N3+
SMILES:   [nH+]1c2n(cc1-c1ccc(cc1C)C)C=CC=N2
InChI:   InChI=1/C14H13N3/c1-10-4-5-12(11(2)8-10)13-9-17-7-3-6-15-14(17)16-13/h3-9H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.287 g/mol  logS: -4.38173  SlogP: 2.77264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445058  Sterimol/B1: 2.81864  Sterimol/B2: 2.95839  Sterimol/B3: 3.47591
  Sterimol/B4: 4.83073  Sterimol/L: 14.6642 
 
 Surface and Volume Properties
  Accessible surface: 455.636  Positive charged surface: 322.518  Negative charged surface: 133.118  Volume: 230.75
  Hydrophobic surface: 348.601  Hydrophilic surface: 107.035
 
 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


MMs00002324
ACDBLOCKS-ZINC04235034