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PUBCHEM-ZINC02034029

 MMsINC code: MMs02860391
Type: Neutral
Formula: C9H5Br2N3O
SMILES:   Brc1nc(Oc2ccccc2)nc(Br)n1
InChI:   InChI=1/C9H5Br2N3O/c10-7-12-8(11)14-9(13-7)15-6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.56447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.967 g/mol  logS: -6.21891  SlogP: 3.1889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11649  Sterimol/B1: 3.34672  Sterimol/B2: 4.14738  Sterimol/B3: 4.18203
  Sterimol/B4: 4.3438  Sterimol/L: 13.4201 
 
 Surface and Volume Properties
  Accessible surface: 447.832  Positive charged surface: 135.688  Negative charged surface: 312.144  Volume: 214.75
  Hydrophobic surface: 399.405  Hydrophilic surface: 48.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.