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ASINEX-ZINC04985274

 MMsINC code: MMs00422575
Type: Neutral
Formula: C14H13FN4O2
SMILES:   Fc1cc(ccc1)C(=O)NCCNC(=O)c1nccnc1
InChI:   InChI=1/C14H13FN4O2/c15-11-3-1-2-10(8-11)13(20)18-6-7-19-14(21)12-9-16-4-5-17-12/h1-5,8-9H,6-7H2,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.282 g/mol  logS: -1.4031  SlogP: 0.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00424369  Sterimol/B1: 2.37461  Sterimol/B2: 2.37618  Sterimol/B3: 3.04977
  Sterimol/B4: 5.08011  Sterimol/L: 18.7039 
 
 Surface and Volume Properties
  Accessible surface: 524.001  Positive charged surface: 342.62  Negative charged surface: 181.381  Volume: 262.125
  Hydrophobic surface: 405.149  Hydrophilic surface: 118.852
 
 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.