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PUBCHEM-ZINC06524265

 MMsINC code: MMs03782354
Type: Neutral
Formula: C9H11BrFN3O3
SMILES:   BrC1=CN(C2OC(CC2F)CO)C(=O)N=C1N
InChI:   InChI=1/C9H11BrFN3O3/c10-5-2-14(9(16)13-7(5)12)8-6(11)1-4(3-15)17-8/h2,4,6,8,15H,1,3H2,(H2,12,13,16)/t4-,6-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.107 g/mol  logS: -2.16203  SlogP: 0.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612843  Sterimol/B1: 2.95798  Sterimol/B2: 3.33715  Sterimol/B3: 4.25254
  Sterimol/B4: 5.16874  Sterimol/L: 12.7659 
 
 Surface and Volume Properties
  Accessible surface: 439.579  Positive charged surface: 242.592  Negative charged surface: 196.987  Volume: 218.625
  Hydrophobic surface: 238.349  Hydrophilic surface: 201.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.