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PUBCHEM-ZINC06557015

 MMsINC code: MMs03794890
Type: Neutral
Formula: C18H18FN5O
SMILES:   Fc1ccc(cc1)CC(C(=O)Nc1cccc(C)c1C)c1[nH]nnn1
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,(H,20,25)(H,21,22,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.374 g/mol  logS: -3.83204  SlogP: 2.92061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499484  Sterimol/B1: 3.1561  Sterimol/B2: 3.50894  Sterimol/B3: 4.37184
  Sterimol/B4: 5.55785  Sterimol/L: 17.3114 
 
 Surface and Volume Properties
  Accessible surface: 562.441  Positive charged surface: 281.912  Negative charged surface: 249.809  Volume: 312.875
  Hydrophobic surface: 476.141  Hydrophilic surface: 86.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03794891
PUBCHEM-ZINC06557015