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IBS-ZINC00505641

 MMsINC code: MMs01742311
Type: Neutral
Formula: C16H17N5O
SMILES:   O1CCN(CC1)\C=N\c1n(ncc1C#N)Cc1ccccc1
InChI:   InChI=1/C16H17N5O/c17-10-15-11-19-21(12-14-4-2-1-3-5-14)16(15)18-13-20-6-8-22-9-7-20/h1-5,11,13H,6-9,12H2/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.346 g/mol  logS: -2.52365  SlogP: 2.06148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12876  Sterimol/B1: 2.48643  Sterimol/B2: 3.87144  Sterimol/B3: 4.42878
  Sterimol/B4: 8.26602  Sterimol/L: 14.7859 
 
 Surface and Volume Properties
  Accessible surface: 553.443  Positive charged surface: 390.077  Negative charged surface: 163.367  Volume: 290.25
  Hydrophobic surface: 425.707  Hydrophilic surface: 127.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.