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ACDBLOCKS-ZINC04235074

 MMsINC code: MMs00002351
Type: Neutral
Formula: C14H14N3+
SMILES:   [nH+]1c2n(cc1-c1cc(C)c(cc1)C)C=CC=N2
InChI:   InChI=1/C14H13N3/c1-10-4-5-12(8-11(10)2)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)=20.2262 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: 0.017644  Sterimol/B1: 2.30408  Sterimol/B2: 2.87226  Sterimol/B3: 3.40088
  Sterimol/B4: 5.04603  Sterimol/L: 14.7025 
 
 Surface and Volume Properties
  Accessible surface: 459.35  Positive charged surface: 322.094  Negative charged surface: 137.257  Volume: 232.75
  Hydrophobic surface: 338.288  Hydrophilic surface: 121.062
 
 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


MMs00002352
ACDBLOCKS-ZINC04235074