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PUBCHEM-ZINC00577788

 MMsINC code: MMs02708846
Type: Neutral
Formula: C14H11ClN2O3
SMILES:   Clc1ccccc1\C=C\C(=O)NNC(=O)c1occc1
InChI:   InChI=1/C14H11ClN2O3/c15-11-5-2-1-4-10(11)7-8-13(18)16-17-14(19)12-6-3-9-20-12/h1-9H,(H,16,18)(H,17,19)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.706 g/mol  logS: -4.57508  SlogP: 2.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.21723e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09927  Sterimol/B3: 2.54835
  Sterimol/B4: 6.49425  Sterimol/L: 18.4026 
 
 Surface and Volume Properties
  Accessible surface: 523.371  Positive charged surface: 221.379  Negative charged surface: 301.992  Volume: 255.625
  Hydrophobic surface: 404.096  Hydrophilic surface: 119.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.