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OTAVA-ZINC00070233

 MMsINC code: MMs02553718
Type: Neutral
Formula: C13H11BrN2O3
SMILES:   Brc1cc(ccc1OC)C(=O)N\N=C\c1occc1
InChI:   InChI=1/C13H11BrN2O3/c1-18-12-5-4-9(7-11(12)14)13(17)16-15-8-10-3-2-6-19-10/h2-8H,1H3,(H,16,17)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.146 g/mol  logS: -4.43049  SlogP: 2.8146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0024965  Sterimol/B1: 2.37388  Sterimol/B2: 2.37524  Sterimol/B3: 3.71746
  Sterimol/B4: 5.55448  Sterimol/L: 18.2497 
 
 Surface and Volume Properties
  Accessible surface: 527.006  Positive charged surface: 267.256  Negative charged surface: 259.75  Volume: 257
  Hydrophobic surface: 432.566  Hydrophilic surface: 94.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.