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ENAMINE-ZINC03329196

 MMsINC code: MMs01375499
Type: Neutral
Formula: C7H4BrNO3
SMILES:   Brc1oc(cc1)C(OCC#N)=O
InChI:   InChI=1/C7H4BrNO3/c8-6-2-1-5(12-6)7(10)11-4-3-9/h1-2H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.017 g/mol  logS: -3.2972  SlogP: 1.72248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129665  Sterimol/B1: 2.37362  Sterimol/B2: 2.37647  Sterimol/B3: 2.56495
  Sterimol/B4: 5.81696  Sterimol/L: 12.3684 
 
 Surface and Volume Properties
  Accessible surface: 382.59  Positive charged surface: 154.003  Negative charged surface: 228.587  Volume: 161
  Hydrophobic surface: 229.104  Hydrophilic surface: 153.486
 
 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.