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APOLLO-ZINC00163023

MMsINC code: MMs00046958

Type: Neutral
Formula: C13H11Cl2N3O
SMILES:   Clc1nc(Cl)cc(NC(=O)NCc2ccccc2)c1
InChI:   InChI=1/C13H11Cl2N3O/c14-11-6-10(7-12(15)18-11)17-13(19)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.4811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.157 g/mol  logS: -4.02905  SlogP: 3.9765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477519  Sterimol/B1: 2.92496  Sterimol/B2: 3.79812  Sterimol/B3: 3.91072
  Sterimol/B4: 5.26126  Sterimol/L: 16.5036 
 
 Surface and Volume Properties
  Accessible surface: 518.215  Positive charged surface: 228.793  Negative charged surface: 289.422  Volume: 255.25
  Hydrophobic surface: 417.99  Hydrophilic surface: 100.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.