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ENAMINE-ZINC03239315

 MMsINC code: MMs01323785
Type: Neutral
Formula: C13H14N4
SMILES:   n1n(CCC#N)c(Nc2ccccc2)cc1C
InChI:   InChI=1/C13H14N4/c1-11-10-13(17(16-11)9-5-8-14)15-12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.283 g/mol  logS: -2.21919  SlogP: 3.1152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629985  Sterimol/B1: 2.0471  Sterimol/B2: 2.19872  Sterimol/B3: 3.28423
  Sterimol/B4: 9.28673  Sterimol/L: 13.6912 
 
 Surface and Volume Properties
  Accessible surface: 480.138  Positive charged surface: 288.991  Negative charged surface: 191.147  Volume: 232.375
  Hydrophobic surface: 374.02  Hydrophilic surface: 106.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.