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CHEMBRIDGE-ZINC00437098

 MMsINC code: MMs00614733
Type: Neutral
Formula: C10H5BrN2O
SMILES:   Brc1ccc(cc1)-c1nocc1C#N
InChI:   InChI=1/C10H5BrN2O/c11-9-3-1-7(2-4-9)10-8(5-12)6-14-13-10/h1-4,6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.067 g/mol  logS: -3.86773  SlogP: 2.97578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320892  Sterimol/B1: 2.47413  Sterimol/B2: 2.73515  Sterimol/B3: 2.75582
  Sterimol/B4: 6.02641  Sterimol/L: 12.9319 
 
 Surface and Volume Properties
  Accessible surface: 396.533  Positive charged surface: 128.24  Negative charged surface: 268.293  Volume: 190.875
  Hydrophobic surface: 296.045  Hydrophilic surface: 100.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.