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ACDBLOCKS-ZINC04235093

 MMsINC code: MMs00002367
Type: Tautomer
Formula: C14H13N3
SMILES:   n1c2n(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.279 g/mol  logS: -4.44742  SlogP: 3.29907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202428  Sterimol/B1: 2.0229  Sterimol/B2: 3.42955  Sterimol/B3: 3.62067
  Sterimol/B4: 3.75158  Sterimol/L: 15.8138 
 
 Surface and Volume Properties
  Accessible surface: 455.589  Positive charged surface: 276.97  Negative charged surface: 178.618  Volume: 227.875
  Hydrophobic surface: 343.044  Hydrophilic surface: 112.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00002366
ACDBLOCKS-ZINC04235093