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CHEMBLOCK-ZINC00988698

 MMsINC code: MMs00510101
Type: Neutral
Formula: C19H11BrN2O3
SMILES:   Brc1cc(ccc1)C1C2=C(OC(N)=C1C#N)c1c(OC2=O)cccc1
InChI:   InChI=1/C19H11BrN2O3/c20-11-5-3-4-10(8-11)15-13(9-21)18(22)25-17-12-6-1-2-7-14(12)24-19(23)16(15)17/h1-8,15H,22H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.212 g/mol  logS: -6.83602  SlogP: 3.58708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180258  Sterimol/B1: 4.31913  Sterimol/B2: 4.73923  Sterimol/B3: 5.17709
  Sterimol/B4: 5.54732  Sterimol/L: 13.8087 
 
 Surface and Volume Properties
  Accessible surface: 564.729  Positive charged surface: 252.328  Negative charged surface: 312.4  Volume: 313
  Hydrophobic surface: 397.057  Hydrophilic surface: 167.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.