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CHEMBRIDGE-ZINC01133908

 MMsINC code: MMs00667959
Type: Neutral
Formula: C20H15N3O5
SMILES:   O1c2c(OC1)cc1N(C3=NC(=O)NC(=O)C3=Cc1c2)c1ccc(OCC)cc1
InChI:   InChI=1/C20H15N3O5/c1-2-26-13-5-3-12(4-6-13)23-15-9-17-16(27-10-28-17)8-11(15)7-14-18(23)21-20(25)22-19(14)24/h3-9H,2,10H2,1H3,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.356 g/mol  logS: -5.13479  SlogP: 2.9974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583969  Sterimol/B1: 3.21322  Sterimol/B2: 4.27241  Sterimol/B3: 6.45839
  Sterimol/B4: 7.54435  Sterimol/L: 15.4157 
 
 Surface and Volume Properties
  Accessible surface: 605.093  Positive charged surface: 384.37  Negative charged surface: 220.722  Volume: 328
  Hydrophobic surface: 374.286  Hydrophilic surface: 230.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.