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KEYORGANICS-ZINC01396581

 MMsINC code: MMs02103477
Type: Tautomer
Formula: C14H9Cl2N3
SMILES:   Clc1cc(cc(Cl)c1)C(Nc1cc(ccc1)C#N)=N
InChI:   InChI=1/C14H9Cl2N3/c15-11-5-10(6-12(16)7-11)14(18)19-13-3-1-2-9(4-13)8-17/h1-7H,(H2,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.153 g/mol  logS: -5.37514  SlogP: 4.30255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328108  Sterimol/B1: 2.26839  Sterimol/B2: 3.22629  Sterimol/B3: 3.6903
  Sterimol/B4: 6.34289  Sterimol/L: 14.3023 
 
 Surface and Volume Properties
  Accessible surface: 499.762  Positive charged surface: 189.829  Negative charged surface: 309.933  Volume: 255.125
  Hydrophobic surface: 373.646  Hydrophilic surface: 126.116
 
 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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Parent related molecule:


MMs02103476
KEYORGANICS-ZINC01396581