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PUBCHEM-ZINC05724127

 MMsINC code: MMs03359818
Type: Neutral
Formula: C16H16ClN3O4
SMILES:   Clc1ccc(OCC(=O)N\N=C\c2c(O)c(ncc2CO)C)cc1
InChI:   InChI=1/C16H16ClN3O4/c1-10-16(23)14(11(8-21)6-18-10)7-19-20-15(22)9-24-13-4-2-12(17)3-5-13/h2-7,21,23H,8-9H2,1H3,(H,20,22)/b19-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.774 g/mol  logS: -2.81358  SlogP: 2.03682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00565565  Sterimol/B1: 1.99673  Sterimol/B2: 2.46153  Sterimol/B3: 2.51704
  Sterimol/B4: 8.58403  Sterimol/L: 19.5465 
 
 Surface and Volume Properties
  Accessible surface: 608.645  Positive charged surface: 376.644  Negative charged surface: 232.001  Volume: 309.125
  Hydrophobic surface: 431.789  Hydrophilic surface: 176.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.