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IBS-ZINC05207712

MMsINC code: MMs01930631

Type: Neutral
Formula: C16H10FN5O3
SMILES:   Fc1ccccc1C(=O)NC=1n2nc(nc2NC(=O)C=1)-c1occc1
InChI:   InChI=1/C16H10FN5O3/c17-10-5-2-1-4-9(10)15(24)18-12-8-13(23)19-16-20-14(21-22(12)16)11-6-3-7-25-11/h1-8H,(H,18,24)(H,19,20,21,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.286 g/mol  logS: -5.94595  SlogP: 1.8577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538504  Sterimol/B1: 2.35298  Sterimol/B2: 4.82807  Sterimol/B3: 5.31889
  Sterimol/B4: 7.8102  Sterimol/L: 15.1052 
 
 Surface and Volume Properties
  Accessible surface: 552.6  Positive charged surface: 275.269  Negative charged surface: 277.331  Volume: 282
  Hydrophobic surface: 380.503  Hydrophilic surface: 172.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.