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AURORAFEINCHEMIE-ZINC05303233

 MMsINC code: MMs00473583
Type: Neutral
Formula: C20H20N4O4
SMILES:   O1CCOc2c1cc(NC(=O)C(N1N=Nc3c(cccc3)C1=O)C(C)C)cc2
InChI:   InChI=1/C20H20N4O4/c1-12(2)18(24-20(26)14-5-3-4-6-15(14)22-23-24)19(25)21-13-7-8-16-17(11-13)28-10-9-27-16/h3-8,11-12,18H,9-10H2,1-2H3,(H,21,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -4.7315  SlogP: 3.5756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685059  Sterimol/B1: 2.42502  Sterimol/B2: 3.86831  Sterimol/B3: 3.98114
  Sterimol/B4: 7.6825  Sterimol/L: 18.4017 
 
 Surface and Volume Properties
  Accessible surface: 627.47  Positive charged surface: 397.889  Negative charged surface: 229.58  Volume: 346
  Hydrophobic surface: 514.421  Hydrophilic surface: 113.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.