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PUBCHEM-ZINC05408379

 MMsINC code: MMs03259030
Type: Neutral
Formula: C20H17N7O
SMILES:   O1C2=NC(=N)C(=C3NC(N)=C(C(=C23)c2c1cc(N(CC)CC)cc2)C#N)C#N
InChI:   InChI=1/C20H17N7O/c1-3-27(4-2)10-5-6-11-14(7-10)28-20-16-15(11)12(8-21)18(23)25-17(16)13(9-22)19(24)26-20/h5-7,24-25H,3-4,23H2,1-2H3/b24-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.404 g/mol  logS: -5.78345  SlogP: 2.14294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318833  Sterimol/B1: 2.08438  Sterimol/B2: 4.45845  Sterimol/B3: 4.57131
  Sterimol/B4: 7.55202  Sterimol/L: 16.4915 
 
 Surface and Volume Properties
  Accessible surface: 606.03  Positive charged surface: 378.553  Negative charged surface: 227.478  Volume: 340.25
  Hydrophobic surface: 243.541  Hydrophilic surface: 362.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.