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PUBCHEM-ZINC03084860

 MMsINC code: MMs02991514
Type: Neutral
Formula: C17H18ClN3O3
SMILES:   Clc1cccc(NC(=O)CCC(=O)N\N=C\c2oc(cc2)C)c1C
InChI:   InChI=1/C17H18ClN3O3/c1-11-6-7-13(24-11)10-19-21-17(23)9-8-16(22)20-15-5-3-4-14(18)12(15)2/h3-7,10H,8-9H2,1-2H3,(H,20,22)(H,21,23)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.802 g/mol  logS: -4.49024  SlogP: 3.41884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00881177  Sterimol/B1: 2.4102  Sterimol/B2: 2.55641  Sterimol/B3: 3.0856
  Sterimol/B4: 6.32643  Sterimol/L: 21.5241 
 
 Surface and Volume Properties
  Accessible surface: 649.565  Positive charged surface: 367.772  Negative charged surface: 281.794  Volume: 321.375
  Hydrophobic surface: 517.421  Hydrophilic surface: 132.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.