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PUBCHEM-ZINC06513519

 MMsINC code: MMs03777604
Type: Neutral
Formula: C20H13N5O5
SMILES:   O1c2cc(ccc2OC1)-c1nc2c(nc1-c1cc3OCOc3cc1)N=C(NC2=O)N
InChI:   InChI=1/C20H13N5O5/c21-20-24-18-17(19(26)25-20)22-15(9-1-3-11-13(5-9)29-7-27-11)16(23-18)10-2-4-12-14(6-10)30-8-28-12/h1-6H,7-8H2,(H3,21,23,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.354 g/mol  logS: -4.78712  SlogP: 1.9576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593106  Sterimol/B1: 2.81814  Sterimol/B2: 3.19539  Sterimol/B3: 4.37779
  Sterimol/B4: 9.1487  Sterimol/L: 15.7649 
 
 Surface and Volume Properties
  Accessible surface: 599.49  Positive charged surface: 394.71  Negative charged surface: 200.828  Volume: 333.75
  Hydrophobic surface: 280.589  Hydrophilic surface: 318.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.