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OTAVA-ZINC00567935

 MMsINC code: MMs02555344
Type: Neutral
Formula: C16H11BrN2O2
SMILES:   Brc1ccc(NC(=O)\C(=C\c2ccc(O)cc2)\C#N)cc1
InChI:   InChI=1/C16H11BrN2O2/c17-13-3-5-14(6-4-13)19-16(21)12(10-18)9-11-1-7-15(20)8-2-11/h1-9,20H,(H,19,21)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.18 g/mol  logS: -4.97609  SlogP: 3.70038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122938  Sterimol/B1: 2.097  Sterimol/B2: 3.31024  Sterimol/B3: 3.70413
  Sterimol/B4: 4.83153  Sterimol/L: 18.5543 
 
 Surface and Volume Properties
  Accessible surface: 541.767  Positive charged surface: 236.031  Negative charged surface: 305.736  Volume: 279.875
  Hydrophobic surface: 398.497  Hydrophilic surface: 143.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.