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ENAMINE-ZINC06549716

 MMsINC code: MMs01670748
Type: Neutral
Formula: C14H14N4
SMILES:   [nH]1c2c(nc1-c1ccc(nc1)NCC)cccc2
InChI:   InChI=1/C14H14N4/c1-2-15-13-8-7-10(9-16-13)14-17-11-5-3-4-6-12(11)18-14/h3-9H,2H2,1H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.294 g/mol  logS: -3.66703  SlogP: 3.0567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00521997  Sterimol/B1: 2.37532  Sterimol/B2: 2.37605  Sterimol/B3: 3.91797
  Sterimol/B4: 4.06377  Sterimol/L: 17.0293 
 
 Surface and Volume Properties
  Accessible surface: 475.783  Positive charged surface: 315.826  Negative charged surface: 159.956  Volume: 239
  Hydrophobic surface: 368.003  Hydrophilic surface: 107.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01670749
ENAMINE-ZINC06549716