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PUBCHEM-ZINC05782169

 MMsINC code: MMs03383803
Type: Neutral
Formula: C16H17N3O4
SMILES:   Oc1c2NC(O)C3N(C=C(C3)\C=C/C(=O)N)C(=O)c2ccc1C
InChI:   InChI=1/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3-/t11-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=164.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -1.94433  SlogP: 0.58442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585564  Sterimol/B1: 3.12426  Sterimol/B2: 4.11889  Sterimol/B3: 4.12497
  Sterimol/B4: 5.29757  Sterimol/L: 15.4155 
 
 Surface and Volume Properties
  Accessible surface: 518.359  Positive charged surface: 344.655  Negative charged surface: 173.704  Volume: 280.5
  Hydrophobic surface: 301.044  Hydrophilic surface: 217.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.