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PUBCHEM-ZINC04295916

 MMsINC code: MMs03112169
Type: Neutral
Formula: C17H13FN4O
SMILES:   Fc1ccc(cc1)C1n2ncnc2N=C(C1)c1ccccc1O
InChI:   InChI=1/C17H13FN4O/c18-12-7-5-11(6-8-12)15-9-14(13-3-1-2-4-16(13)23)21-17-19-10-20-22(15)17/h1-8,10,15,23H,9H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.316 g/mol  logS: -4.43436  SlogP: 3.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713854  Sterimol/B1: 2.56133  Sterimol/B2: 3.83393  Sterimol/B3: 3.836
  Sterimol/B4: 8.36866  Sterimol/L: 15.0138 
 
 Surface and Volume Properties
  Accessible surface: 521.586  Positive charged surface: 304.07  Negative charged surface: 217.516  Volume: 276.875
  Hydrophobic surface: 389.014  Hydrophilic surface: 132.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.