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PUBCHEM-ZINC06524235

 MMsINC code: MMs03782324
Type: Neutral
Formula: C9H11BrFN3O3
SMILES:   BrC1=CN(C2OC(CO)C(F)C2)C(=O)N=C1N
InChI:   InChI=1/C9H11BrFN3O3/c10-4-2-14(9(16)13-8(4)12)7-1-5(11)6(3-15)17-7/h2,5-7,15H,1,3H2,(H2,12,13,16)/t5-,6+,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8053 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: 0.094864  Sterimol/B1: 2.75333  Sterimol/B2: 2.80683  Sterimol/B3: 4.00808
  Sterimol/B4: 4.95836  Sterimol/L: 12.8186 
 
 Surface and Volume Properties
  Accessible surface: 443.244  Positive charged surface: 235.363  Negative charged surface: 207.881  Volume: 217.5
  Hydrophobic surface: 232.965  Hydrophilic surface: 210.279
 
 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.