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CHEMSTAR-ZINC04132365

 MMsINC code: MMs01108271
Type: Neutral
Formula: C14H10BrClN2O2
SMILES:   Brc1cc(Cl)cc(\C=N/NC(=O)c2ccccc2)c1O
InChI:   InChI=1/C14H10BrClN2O2/c15-12-7-11(16)6-10(13(12)19)8-17-18-14(20)9-4-2-1-3-5-9/h1-8,19H,(H,18,20)/b17-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.603 g/mol  logS: -5.00088  SlogP: 3.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453093  Sterimol/B1: 2.71436  Sterimol/B2: 3.51076  Sterimol/B3: 4.22885
  Sterimol/B4: 5.84808  Sterimol/L: 15.232 
 
 Surface and Volume Properties
  Accessible surface: 498.685  Positive charged surface: 199.479  Negative charged surface: 299.206  Volume: 272.5
  Hydrophobic surface: 385.147  Hydrophilic surface: 113.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.