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NCID-ZINC05022327

 MMsINC code: MMs02428902
Type: Neutral
Formula: C17H12Br2N2O4
SMILES:   Brc1cc(Br)cc2c1oc(c2)C(=O)N\N=C(\C)/c1ccc(O)cc1O
InChI:   InChI=1/C17H12Br2N2O4/c1-8(12-3-2-11(22)7-14(12)23)20-21-17(24)15-5-9-4-10(18)6-13(19)16(9)25-15/h2-7,22-23H,1H3,(H,21,24)/b20-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.101 g/mol  logS: -6.89944  SlogP: 4.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00367382  Sterimol/B1: 2.15054  Sterimol/B2: 2.50741  Sterimol/B3: 3.45561
  Sterimol/B4: 6.20948  Sterimol/L: 20.3963 
 
 Surface and Volume Properties
  Accessible surface: 634.146  Positive charged surface: 267.566  Negative charged surface: 360.768  Volume: 337
  Hydrophobic surface: 490.008  Hydrophilic surface: 144.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.