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ASINEX-ZINC00197613

 MMsINC code: MMs00090534
Type: Neutral
Formula: C15H10FN3O3
SMILES:   Fc1cc\2c(NC(=O)/C/2=N/NC(=O)c2cc(O)ccc2)cc1
InChI:   InChI=1/C15H10FN3O3/c16-9-4-5-12-11(7-9)13(15(22)17-12)18-19-14(21)8-2-1-3-10(20)6-8/h1-7,20H,(H,19,21)(H,17,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.261 g/mol  logS: -4.12091  SlogP: 1.6175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0027306  Sterimol/B1: 2.097  Sterimol/B2: 2.49788  Sterimol/B3: 3.1985
  Sterimol/B4: 7.05638  Sterimol/L: 15.2549 
 
 Surface and Volume Properties
  Accessible surface: 502.233  Positive charged surface: 245.694  Negative charged surface: 256.54  Volume: 253.125
  Hydrophobic surface: 298.217  Hydrophilic surface: 204.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.