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IFLAB-ZINC05143470

 MMsINC code: MMs02070191
Type: Neutral
Formula: C12H8FN5O2
SMILES:   Fc1ccccc1N1c2ncnc(c2NC1=O)C(=O)N
InChI:   InChI=1/C12H8FN5O2/c13-6-3-1-2-4-7(6)18-11-9(17-12(18)20)8(10(14)19)15-5-16-11/h1-5H,(H2,14,19)(H,17,20)

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Potential Energy
Epot(MMFF94)=74.0674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.227 g/mol  logS: -3.23856  SlogP: 1.3982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802693  Sterimol/B1: 2.42653  Sterimol/B2: 4.61429  Sterimol/B3: 4.81115
  Sterimol/B4: 5.06674  Sterimol/L: 14.6443 
 
 Surface and Volume Properties
  Accessible surface: 451.834  Positive charged surface: 266.514  Negative charged surface: 185.32  Volume: 223
  Hydrophobic surface: 221.883  Hydrophilic surface: 229.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.