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CHEMDIV-ZINC06808161

 MMsINC code: MMs01035649
Type: Neutral
Formula: C15H13F2N5O
SMILES:   Fc1cccc(F)c1C(=O)NCc1nc2n(n1)C(=CC(=N2)C)C
InChI:   InChI=1/C15H13F2N5O/c1-8-6-9(2)22-15(19-8)20-12(21-22)7-18-14(23)13-10(16)4-3-5-11(13)17/h3-6H,7H2,1-2H3,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.299 g/mol  logS: -4.00551  SlogP: 2.7195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877163  Sterimol/B1: 2.30993  Sterimol/B2: 3.07787  Sterimol/B3: 5.00219
  Sterimol/B4: 6.64101  Sterimol/L: 16.4336 
 
 Surface and Volume Properties
  Accessible surface: 560.818  Positive charged surface: 301.495  Negative charged surface: 259.323  Volume: 275
  Hydrophobic surface: 436.089  Hydrophilic surface: 124.729
 
 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.