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PUBCHEM-ZINC05932851

 MMsINC code: MMs03450798
Type: Neutral
Formula: C16H10Cl2N6O
SMILES:   Clc1cccc(Cl)c1Oc1nc(nc(n1)N)Nc1ccc(cc1)C#N
InChI:   InChI=1/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.02634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.203 g/mol  logS: -7.19884  SlogP: 4.16818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535097  Sterimol/B1: 3.68073  Sterimol/B2: 4.09354  Sterimol/B3: 4.59776
  Sterimol/B4: 5.06981  Sterimol/L: 18.3397 
 
 Surface and Volume Properties
  Accessible surface: 595.917  Positive charged surface: 275.861  Negative charged surface: 320.056  Volume: 314
  Hydrophobic surface: 389.203  Hydrophilic surface: 206.714
 
 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.