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PUBCHEM-ZINC06700525

 MMsINC code: MMs03843140
Type: Neutral
Formula: C18H19FN4
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1nc2n(c1)C=CC=C2
InChI:   InChI=1/C18H19FN4/c19-16-5-1-2-6-17(16)22-11-9-21(10-12-22)13-15-14-23-8-4-3-7-18(23)20-15/h1-8,14H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.376 g/mol  logS: -2.80566  SlogP: 3.1083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898854  Sterimol/B1: 2.23915  Sterimol/B2: 3.07117  Sterimol/B3: 4.80689
  Sterimol/B4: 6.28873  Sterimol/L: 16.7021 
 
 Surface and Volume Properties
  Accessible surface: 562.249  Positive charged surface: 356.246  Negative charged surface: 206.003  Volume: 302.125
  Hydrophobic surface: 515.272  Hydrophilic surface: 46.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03843141
PUBCHEM-ZINC06700525