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NCID-ZINC04984297

 MMsINC code: MMs02424245
Type: Neutral
Formula: C11H14BrN3O4
SMILES:   Brc1c([nH]nc1C(=O)N)C1OCC2OC(OC12)(C)C
InChI:   InChI=1/C11H14BrN3O4/c1-11(2)18-4-3-17-9(8(4)19-11)6-5(12)7(10(13)16)15-14-6/h4,8-9H,3H2,1-2H3,(H2,13,16)(H,14,15)/t4-,8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.154 g/mol  logS: -2.87881  SlogP: 0.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170804  Sterimol/B1: 2.36134  Sterimol/B2: 3.20146  Sterimol/B3: 4.81512
  Sterimol/B4: 6.28505  Sterimol/L: 12.8497 
 
 Surface and Volume Properties
  Accessible surface: 480.555  Positive charged surface: 291.698  Negative charged surface: 188.857  Volume: 250.5
  Hydrophobic surface: 253.504  Hydrophilic surface: 227.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.