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PUBCHEM-ZINC04824931

 MMsINC code: MMs03175899
Type: Neutral
Formula: C12H15BrN6O5
SMILES:   Brc1n(c2ncnc(N)c2c1/C(=N/O)/N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H15BrN6O5/c13-8-4(10(15)18-23)5-9(14)16-2-17-11(5)19(8)12-7(22)6(21)3(1-20)24-12/h2-3,6-7,12,20-23H,1H2,(H2,15,18)(H2,14,16,17)/t3-,6+,7+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.193 g/mol  logS: -2.77443  SlogP: -1.4225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162267  Sterimol/B1: 2.55732  Sterimol/B2: 3.65656  Sterimol/B3: 4.83377
  Sterimol/B4: 8.04903  Sterimol/L: 13.7481 
 
 Surface and Volume Properties
  Accessible surface: 533.52  Positive charged surface: 381.539  Negative charged surface: 148.969  Volume: 296.5
  Hydrophobic surface: 174.693  Hydrophilic surface: 358.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.