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PUBCHEM-ZINC06557015

 MMsINC code: MMs03794891
Type: Ionized
Formula: C18H17FN5O-
SMILES:   Fc1ccc(cc1)CC(C(=O)Nc1cccc(C)c1C)c1nnn[n-]1
InChI:   InChI=1/C18H18FN5O/c1-11-4-3-5-16(12(11)2)20-18(25)15(17-21-23-24-22-17)10-13-6-8-14(19)9-7-13/h3-9,15H,10H2,1-2H3,(H2,20,21,22,23,24,25)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.366 g/mol  logS: -3.85643  SlogP: 2.54971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671231  Sterimol/B1: 3.48322  Sterimol/B2: 4.15773  Sterimol/B3: 4.84977
  Sterimol/B4: 5.69675  Sterimol/L: 17.3653 
 
 Surface and Volume Properties
  Accessible surface: 570.816  Positive charged surface: 269.476  Negative charged surface: 301.34  Volume: 317.25
  Hydrophobic surface: 454.597  Hydrophilic surface: 116.219
 
 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:


MMs03794890
PUBCHEM-ZINC06557015