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NANOSIN-ZINC01880516

 MMsINC code: MMs02199479
Type: Neutral
Formula: C22H16Br2N4O4
SMILES:   Brc1cc(\C=N/NC(=O)c2ccc(cc2)C(=O)N\N=C/c2cc(Br)ccc2O)c(O)cc1
InChI:   InChI=1/C22H16Br2N4O4/c23-17-5-7-19(29)15(9-17)11-25-27-21(31)13-1-2-14(4-3-13)22(32)28-26-12-16-10-18(24)6-8-20(16)30/h1-12,29-30H,(H,27,31)(H,28,32)/b25-11-,26-12-

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Potential Energy
Epot(MMFF94)=178.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.202 g/mol  logS: -7.1483  SlogP: 4.1506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807468  Sterimol/B1: 2.42654  Sterimol/B2: 5.24438  Sterimol/B3: 5.5813
  Sterimol/B4: 9.54769  Sterimol/L: 16.1015 
 
 Surface and Volume Properties
  Accessible surface: 732.066  Positive charged surface: 325.181  Negative charged surface: 406.885  Volume: 423.25
  Hydrophobic surface: 488.401  Hydrophilic surface: 243.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.