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KEYORGANICS-ZINC01387833

 MMsINC code: MMs02097439
Type: Neutral
Formula: C16H17N3O4
SMILES:   O(C)c1cc(ccc1)CN1CCn2nc(cc2C1=O)C(OC)=O
InChI:   InChI=1/C16H17N3O4/c1-22-12-5-3-4-11(8-12)10-18-6-7-19-14(15(18)20)9-13(17-19)16(21)23-2/h3-5,8-9H,6-7,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1956 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: 0.10274  Sterimol/B1: 2.36744  Sterimol/B2: 3.185  Sterimol/B3: 5.47829
  Sterimol/B4: 6.18243  Sterimol/L: 17.7391 
 
 Surface and Volume Properties
  Accessible surface: 564.399  Positive charged surface: 405.205  Negative charged surface: 159.194  Volume: 290.75
  Hydrophobic surface: 438.286  Hydrophilic surface: 126.113
 
 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.