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NANOSIN-ZINC01508613

 MMsINC code: MMs02195897
Type: Neutral
Formula: C21H17Br2N3O2
SMILES:   Brc1cc(ccc1NC(=O)c1nc(ccc1)C(=O)Nc1ccc(cc1Br)C)C
InChI:   InChI=1/C21H17Br2N3O2/c1-12-6-8-16(14(22)10-12)25-20(27)18-4-3-5-19(24-18)21(28)26-17-9-7-13(2)11-15(17)23/h3-11H,1-2H3,(H,25,27)(H,26,28)

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Potential Energy
Epot(MMFF94)=123.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.194 g/mol  logS: -7.50118  SlogP: 5.72804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142501  Sterimol/B1: 2.28797  Sterimol/B2: 3.48898  Sterimol/B3: 3.53316
  Sterimol/B4: 9.71433  Sterimol/L: 19.1477 
 
 Surface and Volume Properties
  Accessible surface: 671.583  Positive charged surface: 310.019  Negative charged surface: 361.565  Volume: 391.125
  Hydrophobic surface: 595.266  Hydrophilic surface: 76.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.