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PUBCHEM-ZINC03626348

 MMsINC code: MMs03025934
Type: Neutral
Formula: C23H19N5O6
SMILES:   O(C(Oc1ccccc1)=O)c1ccc(cc1)C=1NC=2N(C=1)C(=O)c1ncn(c1N=2)COC
CO
InChI:   InChI=1/C23H19N5O6/c29-10-11-32-14-27-13-24-19-20(27)26-22-25-18(12-28(22)21(19)30)15-6-8-17(9-7-15)34-23(31)33-16-4-2-1-3-5-16/h1-9,12-13,29H,10-11,14H2,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.434 g/mol  logS: -4.94486  SlogP: 2.7388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260106  Sterimol/B1: 2.84744  Sterimol/B2: 2.95354  Sterimol/B3: 5.2372
  Sterimol/B4: 7.65928  Sterimol/L: 24.1464 
 
 Surface and Volume Properties
  Accessible surface: 764.607  Positive charged surface: 472.826  Negative charged surface: 291.782  Volume: 406.5
  Hydrophobic surface: 544.021  Hydrophilic surface: 220.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.