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NCID-ZINC04529123

 MMsINC code: MMs02389814
Type: Neutral
Formula: C16H17N3O5
SMILES:   O1C(CO)C(O)CC1N1C=CC(=NC1=O)NC(=O)c1ccccc1
InChI:   InChI=1/C16H17N3O5/c20-9-12-11(21)8-14(24-12)19-7-6-13(18-16(19)23)17-15(22)10-4-2-1-3-5-10/h1-7,11-12,14,20-21H,8-9H2,(H,17,18,22,23)/t11-,12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=80.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.328 g/mol  logS: -2.52594  SlogP: 0.2324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028521  Sterimol/B1: 3.0666  Sterimol/B2: 3.82046  Sterimol/B3: 4.12334
  Sterimol/B4: 4.98768  Sterimol/L: 17.4597 
 
 Surface and Volume Properties
  Accessible surface: 557.115  Positive charged surface: 340.807  Negative charged surface: 216.308  Volume: 293.75
  Hydrophobic surface: 357.026  Hydrophilic surface: 200.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.