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VITASM-ZINC04814133

 MMsINC code: MMs03966041
Type: Neutral
Formula: C14H10BrClN2O2
SMILES:   Brc1ccc(O)cc1\C=N/NC(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C14H10BrClN2O2/c15-13-6-5-12(19)7-10(13)8-17-18-14(20)9-1-3-11(16)4-2-9/h1-8,19H,(H,18,20)/b17-8-

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Potential Energy
Epot(MMFF94)=105.669 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: 0.0501488  Sterimol/B1: 3.30809  Sterimol/B2: 3.57919  Sterimol/B3: 3.72394
  Sterimol/B4: 5.51904  Sterimol/L: 14.5298 
 
 Surface and Volume Properties
  Accessible surface: 515.716  Positive charged surface: 201.61  Negative charged surface: 314.106  Volume: 271.125
  Hydrophobic surface: 389.415  Hydrophilic surface: 126.301
 
 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.