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PUBCHEM-ZINC06524284

 MMsINC code: MMs03782376
Type: Neutral
Formula: C9H10BrF2N3O4
SMILES:   BrC1=CN(C2OC(CO)C(O)C2(F)F)C(=O)N=C1N
InChI:   InChI=1/C9H10BrF2N3O4/c10-3-1-15(8(18)14-6(3)13)7-9(11,12)5(17)4(2-16)19-7/h1,4-5,7,16-17H,2H2,(H2,13,14,18)/t4-,5-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.096 g/mol  logS: -2.13737  SlogP: 0.2577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132032  Sterimol/B1: 3.13095  Sterimol/B2: 4.32419  Sterimol/B3: 4.42527
  Sterimol/B4: 5.19277  Sterimol/L: 11.9095 
 
 Surface and Volume Properties
  Accessible surface: 445.306  Positive charged surface: 215.953  Negative charged surface: 229.353  Volume: 227.5
  Hydrophobic surface: 173.477  Hydrophilic surface: 271.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03782377
PUBCHEM-ZINC06524284