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IBS-ZINC00267865

 MMsINC code: MMs01734135
Type: Neutral
Formula: C15H12FN5O
SMILES:   Fc1ccccc1NC(=O)Cn1nc(nn1)-c1ccccc1
InChI:   InChI=1/C15H12FN5O/c16-12-8-4-5-9-13(12)17-14(22)10-21-19-15(18-20-21)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.293 g/mol  logS: -4.20654  SlogP: 2.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480846  Sterimol/B1: 3.41943  Sterimol/B2: 3.46203  Sterimol/B3: 3.8465
  Sterimol/B4: 5.65157  Sterimol/L: 17.323 
 
 Surface and Volume Properties
  Accessible surface: 542.494  Positive charged surface: 279.061  Negative charged surface: 263.434  Volume: 266.5
  Hydrophobic surface: 440.564  Hydrophilic surface: 101.93
 
 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.