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MAYBRIDGE-ZINC01047740

 MMsINC code: MMs02157183
Type: Neutral
Formula: C17H14ClN3O4
SMILES:   Clc1cc(NC(O\N=C(/CN2c3c(OC2=O)cccc3)\C)=O)ccc1
InChI:   InChI=1/C17H14ClN3O4/c1-11(10-21-14-7-2-3-8-15(14)24-17(21)23)20-25-16(22)19-13-6-4-5-12(18)9-13/h2-9H,10H2,1H3,(H,19,22)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.769 g/mol  logS: -5.31778  SlogP: 4.2834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126064  Sterimol/B1: 2.14318  Sterimol/B2: 4.00913  Sterimol/B3: 5.2285
  Sterimol/B4: 9.47172  Sterimol/L: 14.6307 
 
 Surface and Volume Properties
  Accessible surface: 601.641  Positive charged surface: 313.397  Negative charged surface: 288.244  Volume: 312
  Hydrophobic surface: 476.781  Hydrophilic surface: 124.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.