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PUBCHEM-ZINC02851027

 MMsINC code: MMs02938257
Type: Neutral
Formula: C12H15F2N3O3
SMILES:   Fc1cc(F)ccc1NC(=O)NNC(OC(C)(C)C)=O
InChI:   InChI=1/C12H15F2N3O3/c1-12(2,3)20-11(19)17-16-10(18)15-9-5-4-7(13)6-8(9)14/h4-6H,1-3H3,(H,17,19)(H2,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.266 g/mol  logS: -3.36109  SlogP: 2.526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367734  Sterimol/B1: 2.12616  Sterimol/B2: 3.77283  Sterimol/B3: 3.88655
  Sterimol/B4: 4.84658  Sterimol/L: 16.5324 
 
 Surface and Volume Properties
  Accessible surface: 507.989  Positive charged surface: 283.57  Negative charged surface: 224.419  Volume: 244.875
  Hydrophobic surface: 338.611  Hydrophilic surface: 169.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.