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KEYORGANICS-ZINC01387818

 MMsINC code: MMs02097430
Type: Neutral
Formula: C16H17N3O4
SMILES:   O(C)c1ccc(cc1)CN1CCn2nc(cc2C1=O)C(OC)=O
InChI:   InChI=1/C16H17N3O4/c1-22-12-5-3-11(4-6-12)10-18-7-8-19-14(15(18)20)9-13(17-19)16(21)23-2/h3-6,9H,7-8,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -2.40976  SlogP: 1.8671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894337  Sterimol/B1: 2.28821  Sterimol/B2: 2.32838  Sterimol/B3: 5.4747
  Sterimol/B4: 6.4141  Sterimol/L: 17.9467 
 
 Surface and Volume Properties
  Accessible surface: 568.482  Positive charged surface: 407.203  Negative charged surface: 161.28  Volume: 289.875
  Hydrophobic surface: 440.445  Hydrophilic surface: 128.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.