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KEYORGANICS-ZINC01385693

MMsINC code: MMs02096117

Type: Neutral
Formula: C16H11Cl3N4O
SMILES:   Clc1ccccc1NC(=O)c1nc(n(n1)-c1cc(Cl)ccc1Cl)C
InChI:   InChI=1/C16H11Cl3N4O/c1-9-20-15(16(24)21-13-5-3-2-4-11(13)18)22-23(9)14-8-10(17)6-7-12(14)19/h2-8H,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.65 g/mol  logS: -5.69822  SlogP: 4.78822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376192  Sterimol/B1: 2.2698  Sterimol/B2: 4.02899  Sterimol/B3: 4.16579
  Sterimol/B4: 6.63206  Sterimol/L: 17.6997 
 
 Surface and Volume Properties
  Accessible surface: 590.085  Positive charged surface: 229.009  Negative charged surface: 361.076  Volume: 313.375
  Hydrophobic surface: 523.206  Hydrophilic surface: 66.879
 
 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.