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PUBCHEM-ZINC04822234

 MMsINC code: MMs03175109
Type: Neutral
Formula: C13H16BrN5O4
SMILES:   Brc1nc2c(ncnc2N)n1C1OC(C2OC(OC12)(C)C)CO
InChI:   InChI=1/C13H16BrN5O4/c1-13(2)22-7-5(3-20)21-11(8(7)23-13)19-10-6(18-12(19)14)9(15)16-4-17-10/h4-5,7-8,11,20H,3H2,1-2H3,(H2,15,16,17)/t5-,7-,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.206 g/mol  logS: -4.20439  SlogP: 0.6763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346435  Sterimol/B1: 2.36959  Sterimol/B2: 2.71192  Sterimol/B3: 7.95656
  Sterimol/B4: 8.37307  Sterimol/L: 12.6101 
 
 Surface and Volume Properties
  Accessible surface: 531.055  Positive charged surface: 322.735  Negative charged surface: 208.32  Volume: 294.25
  Hydrophobic surface: 267.03  Hydrophilic surface: 264.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.