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PUBCHEM-ZINC05973817

 MMsINC code: MMs03469376
Type: Neutral
Formula: C11H13BrN4O5
SMILES:   Brc1c2c(n(c1)C1OC(CO)C(O)C1O)C(=O)NN=C2N
InChI:   InChI=1/C11H13BrN4O5/c12-3-1-16(6-5(3)9(13)14-15-10(6)20)11-8(19)7(18)4(2-17)21-11/h1,4,7-8,11,17-19H,2H2,(H2,13,14)(H,15,20)/t4-,7-,8+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=91.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.152 g/mol  logS: -1.28379  SlogP: -1.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740058  Sterimol/B1: 3.02178  Sterimol/B2: 4.0844  Sterimol/B3: 4.13897
  Sterimol/B4: 5.90928  Sterimol/L: 13.7964 
 
 Surface and Volume Properties
  Accessible surface: 495.16  Positive charged surface: 284.206  Negative charged surface: 210.954  Volume: 260.625
  Hydrophobic surface: 185.6  Hydrophilic surface: 309.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.