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CHEMBLOCK-ZINC06668823

 MMsINC code: MMs00583106
Type: Neutral
Formula: C21H18N4O4
SMILES:   O1c2c(ccc(O)c2)C(c2c1nc(N)c(C#N)c2N)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H18N4O4/c1-27-14-6-3-10(7-16(14)28-2)17-12-5-4-11(26)8-15(12)29-21-18(17)19(23)13(9-22)20(24)25-21/h3-8,17,26H,1-2H3,(H4,23,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.399 g/mol  logS: -4.2751  SlogP: 3.12638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.369257  Sterimol/B1: 1.969  Sterimol/B2: 7.00545  Sterimol/B3: 7.54067
  Sterimol/B4: 7.67089  Sterimol/L: 13.2325 
 
 Surface and Volume Properties
  Accessible surface: 625.646  Positive charged surface: 425.668  Negative charged surface: 199.979  Volume: 352.625
  Hydrophobic surface: 369.882  Hydrophilic surface: 255.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.