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SIAL-ZINC03590879

 MMsINC code: MMs03915537
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)=71.8487 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: 0.0491304  Sterimol/B1: 3.5314  Sterimol/B2: 4.0707  Sterimol/B3: 4.10556
  Sterimol/B4: 5.30876  Sterimol/L: 17.3857 
 
 Surface and Volume Properties
  Accessible surface: 568.192  Positive charged surface: 349.331  Negative charged surface: 218.862  Volume: 295.125
  Hydrophobic surface: 376.109  Hydrophilic surface: 192.083
 
 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.