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OTAVA-ZINC04135983

 MMsINC code: MMs02582701
Type: Neutral
Formula: C14H10Br2N2O3
SMILES:   Brc1cc(Br)cc(\C=N\Nc2ccc(cc2)C(O)=O)c1O
InChI:   InChI=1/C14H10Br2N2O3/c15-10-5-9(13(19)12(16)6-10)7-17-18-11-3-1-8(2-4-11)14(20)21/h1-7,18-19H,(H,20,21)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.053 g/mol  logS: -4.79514  SlogP: 4.0614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00140285  Sterimol/B1: 2.1354  Sterimol/B2: 2.26709  Sterimol/B3: 3.13053
  Sterimol/B4: 7.00979  Sterimol/L: 17.6566 
 
 Surface and Volume Properties
  Accessible surface: 556.607  Positive charged surface: 227.106  Negative charged surface: 329.501  Volume: 293
  Hydrophobic surface: 398.274  Hydrophilic surface: 158.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules


MMs02582702
OTAVA-ZINC04135983