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IBS-ZINC05533401

 MMsINC code: MMs01955302
Type: Neutral
Formula: C16H18N4
SMILES:   n12ncc(c1N=C(C=C2NCCC)C)-c1ccccc1
InChI:   InChI=1/C16H18N4/c1-3-9-17-15-10-12(2)19-16-14(11-18-20(15)16)13-7-5-4-6-8-13/h4-8,10-11,17H,3,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -3.98766  SlogP: 3.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303278  Sterimol/B1: 3.00475  Sterimol/B2: 3.02017  Sterimol/B3: 4.22277
  Sterimol/B4: 5.81128  Sterimol/L: 17.3544 
 
 Surface and Volume Properties
  Accessible surface: 534.871  Positive charged surface: 357.184  Negative charged surface: 177.686  Volume: 277.5
  Hydrophobic surface: 465.346  Hydrophilic surface: 69.525
 
 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.