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PUBCHEM-ZINC05963092

 MMsINC code: MMs03463424
Type: Neutral
Formula: C13H20BrN5O5
SMILES:   BrC1(C)C(OC(C)C)N(C2OC(CO)C(N=[N+]=[N-])C2)C(=O)NC1=O
InChI:   InChI=1/C13H20BrN5O5/c1-6(2)23-11-13(3,14)10(21)16-12(22)19(11)9-4-7(17-18-15)8(5-20)24-9/h6-9,11,20H,4-5H2,1-3H3,(H,16,21,22)/t7-,8+,9+,11+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.237 g/mol  logS: -2.47058  SlogP: 1.649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139553  Sterimol/B1: 3.59023  Sterimol/B2: 3.84254  Sterimol/B3: 4.30588
  Sterimol/B4: 7.00753  Sterimol/L: 13.2615 
 
 Surface and Volume Properties
  Accessible surface: 563.827  Positive charged surface: 297.069  Negative charged surface: 266.759  Volume: 317
  Hydrophobic surface: 215.366  Hydrophilic surface: 348.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.