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PUBCHEM-ZINC06862780

 MMsINC code: MMs03881000
Type: Neutral
Formula: C11H5Cl2N3O2
SMILES:   Clc1cc(Cl)cc(C(O)=O)c1NC=C(C#N)C#N
InChI:   InChI=1/C11H5Cl2N3O2/c12-7-1-8(11(17)18)10(9(13)2-7)16-5-6(3-14)4-15/h1-2,5,16H,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.086 g/mol  logS: -3.65622  SlogP: 3.03457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033566  Sterimol/B1: 2.87837  Sterimol/B2: 3.08001  Sterimol/B3: 5.01161
  Sterimol/B4: 5.0368  Sterimol/L: 13.7957 
 
 Surface and Volume Properties
  Accessible surface: 449.288  Positive charged surface: 169.108  Negative charged surface: 280.18  Volume: 223.75
  Hydrophobic surface: 218.129  Hydrophilic surface: 231.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03881001
PUBCHEM-ZINC06862780