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PUBCHEM-ZINC05930718

 MMsINC code: MMs03449337
Type: Neutral
Formula: C18H17N7O
SMILES:   O(c1c(cc(N)cc1C)C)c1nc(nc(n1)N)Nc1ccc(cc1)C#N
InChI:   InChI=1/C18H17N7O/c1-10-7-13(20)8-11(2)15(10)26-18-24-16(21)23-17(25-18)22-14-5-3-12(9-19)4-6-14/h3-8H,20H2,1-2H3,(H3,21,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.382 g/mol  logS: -5.77208  SlogP: 3.06042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864056  Sterimol/B1: 2.15618  Sterimol/B2: 2.27146  Sterimol/B3: 6.20763
  Sterimol/B4: 6.36168  Sterimol/L: 19.075 
 
 Surface and Volume Properties
  Accessible surface: 618.664  Positive charged surface: 388.376  Negative charged surface: 230.288  Volume: 324.25
  Hydrophobic surface: 350.766  Hydrophilic surface: 267.898
 
 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.