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PUBCHEM-ZINC06556577

 MMsINC code: MMs03794470
Type: Ionized
Formula: C18H17FN5O-
SMILES:   Fc1ccc(cc1)CC(C(=O)Nc1cc(cc(c1)C)C)c1nnn[n-]1
InChI:   InChI=1/C18H18FN5O/c1-11-7-12(2)9-15(8-11)20-18(25)16(17-21-23-24-22-17)10-13-3-5-14(19)6-4-13/h3-9,16H,10H2,1-2H3,(H2,20,21,22,23,24,25)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.366 g/mol  logS: -4.16988  SlogP: 2.54971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640606  Sterimol/B1: 3.12444  Sterimol/B2: 3.25783  Sterimol/B3: 5.20506
  Sterimol/B4: 7.14684  Sterimol/L: 17.0919 
 
 Surface and Volume Properties
  Accessible surface: 597.871  Positive charged surface: 285.158  Negative charged surface: 312.714  Volume: 317.625
  Hydrophobic surface: 469.539  Hydrophilic surface: 128.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03794469
PUBCHEM-ZINC06556577