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NCID-ZINC05339640

 MMsINC code: MMs02452582
Type: Neutral
Formula: C11H11BrN6O4
SMILES:   Brc1c2-c3n(nnn3)C=Nc2n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H11BrN6O4/c12-4-1-17(11-8(21)7(20)5(2-19)22-11)9-6(4)10-14-15-16-18(10)3-13-9/h1,3,5,7-8,11,19-21H,2H2/t5-,7+,8+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=127.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.151 g/mol  logS: -1.77532  SlogP: -0.8674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580498  Sterimol/B1: 3.11917  Sterimol/B2: 3.54964  Sterimol/B3: 4.4234
  Sterimol/B4: 6.27096  Sterimol/L: 14.0041 
 
 Surface and Volume Properties
  Accessible surface: 499.314  Positive charged surface: 244.865  Negative charged surface: 220.547  Volume: 266.125
  Hydrophobic surface: 261.465  Hydrophilic surface: 237.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs02452583
NCID-ZINC05339640