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VITASM-ZINC04814060

 MMsINC code: MMs03965978
Type: Neutral
Formula: C14H10Br2N2O2
SMILES:   Brc1cc(Br)c(O)cc1\C=N\NC(=O)c1ccccc1
InChI:   InChI=1/C14H10Br2N2O2/c15-11-7-12(16)13(19)6-10(11)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)=100.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.054 g/mol  logS: -5.35698  SlogP: 3.6811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00115416  Sterimol/B1: 2.17734  Sterimol/B2: 2.25914  Sterimol/B3: 3.48085
  Sterimol/B4: 5.10898  Sterimol/L: 17.8848 
 
 Surface and Volume Properties
  Accessible surface: 536.465  Positive charged surface: 227.551  Negative charged surface: 308.915  Volume: 283.625
  Hydrophobic surface: 435.26  Hydrophilic surface: 101.205
 
 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.