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NANOSIN-ZINC04421053

 MMsINC code: MMs02206639
Type: Neutral
Formula: C17H12Br2N2O2
SMILES:   Brc1ccccc1C=1OC(=O)/C(/N=1)=C/Nc1ccc(cc1Br)C
InChI:   InChI=1/C17H12Br2N2O2/c1-10-6-7-14(13(19)8-10)20-9-15-17(22)23-16(21-15)11-4-2-3-5-12(11)18/h2-9,20H,1H3/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.103 g/mol  logS: -7.30136  SlogP: 4.77692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00213406  Sterimol/B1: 2.17765  Sterimol/B2: 2.51205  Sterimol/B3: 4.56028
  Sterimol/B4: 6.04963  Sterimol/L: 17.7666 
 
 Surface and Volume Properties
  Accessible surface: 574.095  Positive charged surface: 243.237  Negative charged surface: 330.859  Volume: 323.5
  Hydrophobic surface: 495.394  Hydrophilic surface: 78.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.