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CHEMDIV-ZINC05031697

MMsINC code: MMs00980720

Type: Neutral
Formula: C21H20N6O3
SMILES:   O(C)c1ccc(NC(=O)CN2C=Nc3n(nnc3C2=O)Cc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H20N6O3/c1-14-3-5-15(6-4-14)11-27-20-19(24-25-27)21(29)26(13-22-20)12-18(28)23-16-7-9-17(30-2)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,23,28)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.43 g/mol  logS: -4.58486  SlogP: 2.66412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047749  Sterimol/B1: 1.969  Sterimol/B2: 3.60571  Sterimol/B3: 4.29701
  Sterimol/B4: 9.37421  Sterimol/L: 17.9762 
 
 Surface and Volume Properties
  Accessible surface: 690.553  Positive charged surface: 430.31  Negative charged surface: 260.243  Volume: 374
  Hydrophobic surface: 518.927  Hydrophilic surface: 171.626
 
 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.