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ASINEX-ZINC00362536

 MMsINC code: MMs00124428
Type: Neutral
Formula: C14H8BrNO2
SMILES:   Brc1cc2c(cc1)C(=O)N(C2=O)c1ccccc1
InChI:   InChI=1/C14H8BrNO2/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)10-4-2-1-3-5-10/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.127 g/mol  logS: -4.84898  SlogP: 3.2497  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.28744e-07  Sterimol/B1: 2.16422  Sterimol/B2: 2.16778  Sterimol/B3: 3.93269
  Sterimol/B4: 4.06754  Sterimol/L: 15.1442 
 
 Surface and Volume Properties
  Accessible surface: 453.892  Positive charged surface: 180.348  Negative charged surface: 273.544  Volume: 237.375
  Hydrophobic surface: 383.597  Hydrophilic surface: 70.295
 
 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.