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PUBCHEM-ZINC05763092

 MMsINC code: MMs03376358
Type: Neutral
Formula: C18H21BrN4O9
SMILES:   Brc1nc2N(C)C(=O)N(C)C(=O)c2n1C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O
)C
InChI:   InChI=1/C18H21BrN4O9/c1-7(24)29-6-10-12(30-8(2)25)13(31-9(3)26)16(32-10)23-11-14(20-17(23)19)21(4)18(28)22(5)15(11)27/h10,12-13,16H,6H2,1-5H3/t10-,12+,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.289 g/mol  logS: -3.79926  SlogP: 0.7068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994204  Sterimol/B1: 2.3511  Sterimol/B2: 3.77  Sterimol/B3: 4.2161
  Sterimol/B4: 12.7698  Sterimol/L: 14.7678 
 
 Surface and Volume Properties
  Accessible surface: 654  Positive charged surface: 411.862  Negative charged surface: 242.138  Volume: 390
  Hydrophobic surface: 463.997  Hydrophilic surface: 190.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.