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NCID-ZINC01689443

 MMsINC code: MMs02321943
Type: Neutral
Formula: C17H15N3O5
SMILES:   O(NC(=N)CC(=O)NOC(=O)c1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C17H15N3O5/c18-14(19-24-16(22)12-7-3-1-4-8-12)11-15(21)20-25-17(23)13-9-5-2-6-10-13/h1-10H,11H2,(H2,18,19)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.323 g/mol  logS: -4.59434  SlogP: 1.60357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0354233  Sterimol/B1: 2.83182  Sterimol/B2: 3.23266  Sterimol/B3: 3.77135
  Sterimol/B4: 6.69529  Sterimol/L: 20.2962 
 
 Surface and Volume Properties
  Accessible surface: 617.172  Positive charged surface: 326.986  Negative charged surface: 290.187  Volume: 304
  Hydrophobic surface: 421.804  Hydrophilic surface: 195.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.