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NANOSIN-ZINC01505249

 MMsINC code: MMs02194801
Type: Neutral
Formula: C17H11Br2N5O2
SMILES:   Brc1cc(cnc1)C(=O)Nc1nc(NC(=O)c2cc(Br)cnc2)ccc1
InChI:   InChI=1/C17H11Br2N5O2/c18-12-4-10(6-20-8-12)16(25)23-14-2-1-3-15(22-14)24-17(26)11-5-13(19)9-21-7-11/h1-9H,(H2,22,23,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.116 g/mol  logS: -4.35374  SlogP: 3.9012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00222157  Sterimol/B1: 2.25682  Sterimol/B2: 2.35524  Sterimol/B3: 2.56473
  Sterimol/B4: 11.0579  Sterimol/L: 16.7148 
 
 Surface and Volume Properties
  Accessible surface: 636.515  Positive charged surface: 313.192  Negative charged surface: 323.323  Volume: 347
  Hydrophobic surface: 520.048  Hydrophilic surface: 116.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.