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ASINEX-ZINC00363343

 MMsINC code: MMs00124566
Type: Neutral
Formula: C14H8BrNO2
SMILES:   Brc1cc2c(N=C(OC2=O)c2ccccc2)cc1
InChI:   InChI=1/C14H8BrNO2/c15-10-6-7-12-11(8-10)14(17)18-13(16-12)9-4-2-1-3-5-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.127 g/mol  logS: -5.60555  SlogP: 3.6978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00397506  Sterimol/B1: 2.34564  Sterimol/B2: 2.35224  Sterimol/B3: 3.73623
  Sterimol/B4: 5.06902  Sterimol/L: 15.665 
 
 Surface and Volume Properties
  Accessible surface: 472.853  Positive charged surface: 196.775  Negative charged surface: 276.078  Volume: 236.75
  Hydrophobic surface: 401.393  Hydrophilic surface: 71.46
 
 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.