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NCID-ZINC01659920

 MMsINC code: MMs02297406
Type: Tautomer
Formula: C11H17N3O5
SMILES:   O=C\1N(CC)C(=O)NC(=O)/C/1=C/N(CCO)CCO
InChI:   InChI=1/C11H17N3O5/c1-2-14-10(18)8(9(17)12-11(14)19)7-13(3-5-15)4-6-16/h7,15-16H,2-6H2,1H3,(H,12,17,19)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.273 g/mol  logS: -0.52398  SlogP: -1.7448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633789  Sterimol/B1: 3.06287  Sterimol/B2: 3.11195  Sterimol/B3: 3.4614
  Sterimol/B4: 5.27408  Sterimol/L: 13.9466 
 
 Surface and Volume Properties
  Accessible surface: 467.028  Positive charged surface: 363.938  Negative charged surface: 103.09  Volume: 239.625
  Hydrophobic surface: 243.676  Hydrophilic surface: 223.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02297405
NCID-ZINC01659920