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CHEMBRIDGE-ZINC02751112

MMsINC code: MMs00715245

Type: Neutral
Formula: C15H10BrNO2
SMILES:   Brc1cc(ccc1)CN1c2c(cccc2)C(=O)C1=O
InChI:   InChI=1/C15H10BrNO2/c16-11-5-3-4-10(8-11)9-17-13-7-2-1-6-12(13)14(18)15(17)19/h1-8H,9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.5209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.154 g/mol  logS: -4.79302  SlogP: 3.445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13039  Sterimol/B1: 2.59187  Sterimol/B2: 4.24105  Sterimol/B3: 4.53551
  Sterimol/B4: 6.12996  Sterimol/L: 12.2213 
 
 Surface and Volume Properties
  Accessible surface: 476.867  Positive charged surface: 199.233  Negative charged surface: 277.634  Volume: 254.75
  Hydrophobic surface: 380.97  Hydrophilic surface: 95.897
 
 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.