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PUBCHEM-ZINC05389754

 MMsINC code: MMs03255562
Type: Neutral
Formula: C10H12BrN5O3
SMILES:   BrC1C(O)C(OC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C10H12BrN5O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.142 g/mol  logS: -2.25875  SlogP: -0.062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934491  Sterimol/B1: 2.44735  Sterimol/B2: 2.47362  Sterimol/B3: 5.2864
  Sterimol/B4: 5.36458  Sterimol/L: 13.7647 
 
 Surface and Volume Properties
  Accessible surface: 466.825  Positive charged surface: 327.443  Negative charged surface: 139.382  Volume: 240.75
  Hydrophobic surface: 164.367  Hydrophilic surface: 302.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.