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IBS-ZINC05342668

 MMsINC code: MMs01940308
Type: Neutral
Formula: C16H11Cl2N3O2
SMILES:   Clc1ccccc1NC(=O)c1[nH]nc(c1)-c1cc(Cl)ccc1O
InChI:   InChI=1/C16H11Cl2N3O2/c17-9-5-6-15(22)10(7-9)13-8-14(21-20-13)16(23)19-12-4-2-1-3-11(12)18/h1-8,22H,(H,19,23)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.189 g/mol  logS: -5.44564  SlogP: 4.3414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00824589  Sterimol/B1: 2.097  Sterimol/B2: 3.48959  Sterimol/B3: 3.82257
  Sterimol/B4: 6.21432  Sterimol/L: 17.7359 
 
 Surface and Volume Properties
  Accessible surface: 555.002  Positive charged surface: 238.249  Negative charged surface: 316.753  Volume: 291.625
  Hydrophobic surface: 424.764  Hydrophilic surface: 130.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.