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CHEMBLOCK-ZINC03091734

 MMsINC code: MMs00536210
Type: Neutral
Formula: C15H14ClN3O3
SMILES:   Clc1ccc(NCC(=O)N\N=C\c2ccc(O)cc2O)cc1
InChI:   InChI=1/C15H14ClN3O3/c16-11-2-4-12(5-3-11)17-9-15(22)19-18-8-10-1-6-13(20)7-14(10)21/h1-8,17,20-21H,9H2,(H,19,22)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.748 g/mol  logS: -3.37144  SlogP: 2.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00338564  Sterimol/B1: 2.33187  Sterimol/B2: 2.41709  Sterimol/B3: 2.50431
  Sterimol/B4: 5.40641  Sterimol/L: 20.5795 
 
 Surface and Volume Properties
  Accessible surface: 569.739  Positive charged surface: 322.129  Negative charged surface: 247.61  Volume: 286
  Hydrophobic surface: 388.906  Hydrophilic surface: 180.833
 
 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.