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NCID-ZINC05515535

 MMsINC code: MMs02469463
Type: Neutral
Formula: C14H10Br2N2O2
SMILES:   Brc1cc(Br)cc(\C=N/NC(=O)c2ccccc2)c1O
InChI:   InChI=1/C14H10Br2N2O2/c15-11-6-10(13(19)12(16)7-11)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)=109.305 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: 0.0460005  Sterimol/B1: 2.71121  Sterimol/B2: 3.75435  Sterimol/B3: 4.41194
  Sterimol/B4: 5.8405  Sterimol/L: 15.2312 
 
 Surface and Volume Properties
  Accessible surface: 506.616  Positive charged surface: 193.424  Negative charged surface: 313.191  Volume: 285.125
  Hydrophobic surface: 393.078  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.