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COMGENEX-ZINC06771659

 MMsINC code: MMs01204649
Type: Neutral
Formula: C14H15FN2O2
SMILES:   Fc1cc(-n2nc(CCC)c(C(O)=O)c2C)ccc1
InChI:   InChI=1/C14H15FN2O2/c1-3-5-12-13(14(18)19)9(2)17(16-12)11-7-4-6-10(15)8-11/h4,6-8H,3,5H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.284 g/mol  logS: -3.14694  SlogP: 2.97049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568618  Sterimol/B1: 2.88912  Sterimol/B2: 3.03906  Sterimol/B3: 3.1575
  Sterimol/B4: 6.45349  Sterimol/L: 14.2113 
 
 Surface and Volume Properties
  Accessible surface: 490.944  Positive charged surface: 276.316  Negative charged surface: 214.628  Volume: 247.75
  Hydrophobic surface: 369.169  Hydrophilic surface: 121.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01204650
COMGENEX-ZINC06771659