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MAYBRIDGE-ZINC03170152

 MMsINC code: MMs02161949
Type: Neutral
Formula: C13H13FN4
SMILES:   Fc1cccc(NCCCn2ccnc2)c1C#N
InChI:   InChI=1/C13H13FN4/c14-12-3-1-4-13(11(12)9-15)17-5-2-7-18-8-6-16-10-18/h1,3-4,6,8,10,17H,2,5,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.273 g/mol  logS: -2.32159  SlogP: 2.66248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438765  Sterimol/B1: 2.52773  Sterimol/B2: 3.39764  Sterimol/B3: 3.81693
  Sterimol/B4: 7.11292  Sterimol/L: 15.5609 
 
 Surface and Volume Properties
  Accessible surface: 481.915  Positive charged surface: 308.537  Negative charged surface: 173.378  Volume: 235.75
  Hydrophobic surface: 364.756  Hydrophilic surface: 117.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02161950
MAYBRIDGE-ZINC03170152