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PUBCHEM-ZINC05856576

 MMsINC code: MMs03419973
Type: Neutral
Formula: C12H17N3O5
SMILES:   O1C(CO)C(CC1N1C=CC(=NC1=O)NC(=O)C)CO
InChI:   InChI=1/C12H17N3O5/c1-7(18)13-10-2-3-15(12(19)14-10)11-4-8(5-16)9(6-17)20-11/h2-3,8-9,11,16-17H,4-6H2,1H3,(H,13,14,18,19)/t8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.284 g/mol  logS: -0.84173  SlogP: -0.8139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112609  Sterimol/B1: 3.21872  Sterimol/B2: 4.00577  Sterimol/B3: 4.54425
  Sterimol/B4: 4.69632  Sterimol/L: 14.5766 
 
 Surface and Volume Properties
  Accessible surface: 501.382  Positive charged surface: 348.557  Negative charged surface: 152.825  Volume: 252.625
  Hydrophobic surface: 291.713  Hydrophilic surface: 209.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.