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PUBCHEM-ZINC04771992

 MMsINC code: MMs03168633
Type: Neutral
Formula: C17H19N5O5
SMILES:   O(C(=O)c1ccc(N=Nc2[nH]c(cn2)CC(NC(=O)C)C(OC)=O)cc1)C
InChI:   InChI=1/C17H19N5O5/c1-10(23)19-14(16(25)27-3)8-13-9-18-17(20-13)22-21-12-6-4-11(5-7-12)15(24)26-2/h4-7,9,14H,8H2,1-3H3,(H,18,20)(H,19,23)/b22-21+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.369 g/mol  logS: -3.64142  SlogP: 1.83187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169718  Sterimol/B1: 2.00894  Sterimol/B2: 2.46731  Sterimol/B3: 3.77902
  Sterimol/B4: 8.87126  Sterimol/L: 20.4826 
 
 Surface and Volume Properties
  Accessible surface: 666.771  Positive charged surface: 472.577  Negative charged surface: 194.195  Volume: 337.375
  Hydrophobic surface: 500.099  Hydrophilic surface: 166.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.