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ENAMINE-ZINC03351411

 MMsINC code: MMs01389867
Type: Neutral
Formula: C18H13F2N5O
SMILES:   Fc1cccc(F)c1-c1nn(nn1)CC(=O)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C18H13F2N5O/c1-10-16(11-5-2-3-8-14(11)21-10)15(26)9-25-23-18(22-24-25)17-12(19)6-4-7-13(17)20/h2-8,21H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.332 g/mol  logS: -5.20763  SlogP: 3.55732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171381  Sterimol/B1: 1.969  Sterimol/B2: 2.91909  Sterimol/B3: 3.34372
  Sterimol/B4: 8.6042  Sterimol/L: 17.13 
 
 Surface and Volume Properties
  Accessible surface: 579.203  Positive charged surface: 287.58  Negative charged surface: 286.803  Volume: 306.25
  Hydrophobic surface: 468.002  Hydrophilic surface: 111.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.