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PUBCHEM-ZINC00435234

 MMsINC code: MMs02683244
Type: Neutral
Formula: C17H13ClN4O2
SMILES:   Clc1cc(\C=N\NC(=O)c2[nH]nc(c2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C17H13ClN4O2/c18-13-6-7-16(23)12(8-13)10-19-22-17(24)15-9-14(20-21-15)11-4-2-1-3-5-11/h1-10,23H,(H,20,21)(H,22,24)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.77 g/mol  logS: -4.89463  SlogP: 3.1996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000658643  Sterimol/B1: 2.12817  Sterimol/B2: 2.16793  Sterimol/B3: 3.63961
  Sterimol/B4: 4.2938  Sterimol/L: 20.7959 
 
 Surface and Volume Properties
  Accessible surface: 598.624  Positive charged surface: 300.516  Negative charged surface: 298.109  Volume: 302
  Hydrophobic surface: 425.604  Hydrophilic surface: 173.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.