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NCID-ZINC04984433

 MMsINC code: MMs02424321
Type: Neutral
Formula: C20H25N7O7
SMILES:   O(CC)C(=O)Nc1nc(NC/C(=N\O)/CN(C)c2ccc(cc2)C(OC)=O)c([N+](=O)
[O-])c(N)c1
InChI:   InChI=1/C20H25N7O7/c1-4-34-20(29)24-16-9-15(21)17(27(31)32)18(23-16)22-10-13(25-30)11-26(2)14-7-5-12(6-8-14)19(28)33-3/h5-9,30H,4,10-11H2,1-3H3,(H4,21,22,23,24,29)/b25-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.462 g/mol  logS: -3.913  SlogP: 2.3055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147661  Sterimol/B1: 2.45123  Sterimol/B2: 5.68291  Sterimol/B3: 6.03255
  Sterimol/B4: 11.4996  Sterimol/L: 18.8069 
 
 Surface and Volume Properties
  Accessible surface: 785.202  Positive charged surface: 545.126  Negative charged surface: 240.077  Volume: 419.5
  Hydrophobic surface: 457.468  Hydrophilic surface: 327.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.