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ENAMINE-ZINC03203976

 MMsINC code: MMs01305240
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)=46.4944 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: 0.0423415  Sterimol/B1: 2.67739  Sterimol/B2: 3.64134  Sterimol/B3: 3.80237
  Sterimol/B4: 8.66604  Sterimol/L: 16.08 
 
 Surface and Volume Properties
  Accessible surface: 566.546  Positive charged surface: 272.237  Negative charged surface: 294.309  Volume: 293
  Hydrophobic surface: 407.991  Hydrophilic surface: 158.555
 
 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.