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PUBCHEM-ZINC01794152

 MMsINC code: MMs02821038
Type: Neutral
Formula: C14H17N3O4
SMILES:   O=C1NC(C(C(OCCOC)=O)C(N1)=C)c1cccnc1
InChI:   InChI=1/C14H17N3O4/c1-9-11(13(18)21-7-6-20-2)12(17-14(19)16-9)10-4-3-5-15-8-10/h3-5,8,11-12H,1,6-7H2,2H3,(H2,16,17,19)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -1.132  SlogP: 0.8505  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133906  Sterimol/B1: 2.71058  Sterimol/B2: 4.15077  Sterimol/B3: 4.22723
  Sterimol/B4: 7.10866  Sterimol/L: 15.6157 
 
 Surface and Volume Properties
  Accessible surface: 529.71  Positive charged surface: 387.536  Negative charged surface: 142.175  Volume: 269.375
  Hydrophobic surface: 367.443  Hydrophilic surface: 162.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.