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NCID-ZINC05741597

 MMsINC code: MMs02492910
Type: Neutral
Formula: C21H22BrN3O6
SMILES:   Brc1cc2c(N=C(N(C2=O)c2ccc(NC3OC(CO)C(O)C(O)C3O)cc2)C)cc1
InChI:   InChI=1/C21H22BrN3O6/c1-10-23-15-7-2-11(22)8-14(15)21(30)25(10)13-5-3-12(4-6-13)24-20-19(29)18(28)17(27)16(9-26)31-20/h2-8,16-20,24,26-29H,9H2,1H3/t16-,17+,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.326 g/mol  logS: -4.16558  SlogP: 1.3712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387083  Sterimol/B1: 3.03172  Sterimol/B2: 3.66459  Sterimol/B3: 3.71947
  Sterimol/B4: 7.46476  Sterimol/L: 19.7444 
 
 Surface and Volume Properties
  Accessible surface: 708.599  Positive charged surface: 409.85  Negative charged surface: 298.749  Volume: 398.875
  Hydrophobic surface: 479.892  Hydrophilic surface: 228.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.