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CHEMDIV-ZINC06799549

 MMsINC code: MMs01027998
Type: Neutral
Formula: C16H15ClN4O2
SMILES:   Clc1cccc(NC(=O)CN2N=C(n3c(ccc3)C2=O)C)c1C
InChI:   InChI=1/C16H15ClN4O2/c1-10-12(17)5-3-6-13(10)18-15(22)9-21-16(23)14-7-4-8-20(14)11(2)19-21/h3-8H,9H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.775 g/mol  logS: -3.55656  SlogP: 2.72592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102756  Sterimol/B1: 2.66499  Sterimol/B2: 3.32003  Sterimol/B3: 4.58048
  Sterimol/B4: 6.22691  Sterimol/L: 16.866 
 
 Surface and Volume Properties
  Accessible surface: 561.395  Positive charged surface: 287.874  Negative charged surface: 273.521  Volume: 297.125
  Hydrophobic surface: 448.254  Hydrophilic surface: 113.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.