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PUBCHEM-ZINC05855826

 MMsINC code: MMs03419563
Type: Neutral
Formula: C13H15FN4O4
SMILES:   Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1C(=O)NN
InChI:   InChI=1/C13H15FN4O4/c1-7(19)16-5-9-6-18(13(21)22-9)8-2-3-10(11(14)4-8)12(20)17-15/h2-4,9H,5-6,15H2,1H3,(H,16,19)(H,17,20)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.285 g/mol  logS: -2.4136  SlogP: -0.1095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260702  Sterimol/B1: 2.89087  Sterimol/B2: 3.46301  Sterimol/B3: 3.9968
  Sterimol/B4: 4.20356  Sterimol/L: 18.6712 
 
 Surface and Volume Properties
  Accessible surface: 528.557  Positive charged surface: 324.426  Negative charged surface: 204.131  Volume: 263.125
  Hydrophobic surface: 291.214  Hydrophilic surface: 237.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.