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MAYBRIDGE-ZINC00160830

 MMsINC code: MMs02144125
Type: Neutral
Formula: C15H9Cl2N3O2
SMILES:   Clc1cc(Cl)cc(\C=N\N=C\2/c3c(NC/2=O)cccc3)c1O
InChI:   InChI=1/C15H9Cl2N3O2/c16-9-5-8(14(21)11(17)6-9)7-18-20-13-10-3-1-2-4-12(10)19-15(13)22/h1-7,21H,(H,19,20,22)/b18-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.162 g/mol  logS: -5.24926  SlogP: 3.4743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00132377  Sterimol/B1: 2.097  Sterimol/B2: 2.18291  Sterimol/B3: 2.55182
  Sterimol/B4: 6.57213  Sterimol/L: 17.1702 
 
 Surface and Volume Properties
  Accessible surface: 537.725  Positive charged surface: 255.076  Negative charged surface: 282.648  Volume: 275.125
  Hydrophobic surface: 412.024  Hydrophilic surface: 125.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.