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ENAMINE-ZINC03203974

 MMsINC code: MMs01305239
Type: Neutral
Formula: C15H10Cl2N4O2
SMILES:   Clc1nc(nc(Cl)c1)NC(=O)\C(=C\c1ccc(OC)cc1)\C#N
InChI:   InChI=1/C15H10Cl2N4O2/c1-23-11-4-2-9(3-5-11)6-10(8-18)14(22)21-15-19-12(16)7-13(17)20-15/h2-7H,1H3,(H,19,20,21,22)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.177 g/mol  logS: -5.89373  SlogP: 3.33768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115149  Sterimol/B1: 2.6414  Sterimol/B2: 3.1661  Sterimol/B3: 3.51891
  Sterimol/B4: 5.73648  Sterimol/L: 18.343 
 
 Surface and Volume Properties
  Accessible surface: 578.266  Positive charged surface: 265.314  Negative charged surface: 312.952  Volume: 290.25
  Hydrophobic surface: 420.902  Hydrophilic surface: 157.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.