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PUBCHEM-ZINC02921482

 MMsINC code: MMs02959909
Type: Neutral
Formula: C16H16ClN3O4
SMILES:   Clc1cc(OC)c(NC(=O)C(=O)NCc2ncccc2)cc1OC
InChI:   InChI=1/C16H16ClN3O4/c1-23-13-8-12(14(24-2)7-11(13)17)20-16(22)15(21)19-9-10-5-3-4-6-18-10/h3-8H,9H2,1-2H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.774 g/mol  logS: -3.25727  SlogP: 2.2735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338627  Sterimol/B1: 2.569  Sterimol/B2: 3.18464  Sterimol/B3: 3.79726
  Sterimol/B4: 9.25057  Sterimol/L: 17.5484 
 
 Surface and Volume Properties
  Accessible surface: 604.842  Positive charged surface: 405.568  Negative charged surface: 199.274  Volume: 308.75
  Hydrophobic surface: 484.35  Hydrophilic surface: 120.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.