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MAYBRIDGE-ZINC00110005

 MMsINC code: MMs02133245
Type: Neutral
Formula: C18H19N3O4
SMILES:   O=C1N(C(=O)CC1)c1ccc(-n2nc(C)c(C(OCC)=O)c2C)cc1
InChI:   InChI=1/C18H19N3O4/c1-4-25-18(24)17-11(2)19-21(12(17)3)14-7-5-13(6-8-14)20-15(22)9-10-16(20)23/h5-8H,4,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -3.2706  SlogP: 2.31924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417925  Sterimol/B1: 2.15829  Sterimol/B2: 2.48226  Sterimol/B3: 4.90866
  Sterimol/B4: 7.04013  Sterimol/L: 18.428 
 
 Surface and Volume Properties
  Accessible surface: 616.558  Positive charged surface: 363.432  Negative charged surface: 253.126  Volume: 319.5
  Hydrophobic surface: 465.583  Hydrophilic surface: 150.975
 
 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.