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CHEMBLOCK-ZINC04482152

 MMsINC code: MMs00553652
Type: Neutral
Formula: C9H12BrN3O5
SMILES:   BrC1=CN(C2OC(CO)C(O)C2O)C(=O)N=C1N
InChI:   InChI=1/C9H12BrN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5+,6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.115 g/mol  logS: -1.23149  SlogP: -1.4366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102449  Sterimol/B1: 3.20313  Sterimol/B2: 3.62658  Sterimol/B3: 4.39249
  Sterimol/B4: 5.10472  Sterimol/L: 11.8998 
 
 Surface and Volume Properties
  Accessible surface: 441.991  Positive charged surface: 252.934  Negative charged surface: 189.057  Volume: 229.125
  Hydrophobic surface: 189.121  Hydrophilic surface: 252.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.