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PUBCHEM-ZINC03177981

 MMsINC code: MMs03005535
Type: Neutral
Formula: C14H11FN6
SMILES:   Fc1cnc(nc1Nc1ncccc1)Nc1ncccc1
InChI:   InChI=1/C14H11FN6/c15-10-9-18-14(20-12-6-2-4-8-17-12)21-13(10)19-11-5-1-3-7-16-11/h1-9H,(H2,16,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.282 g/mol  logS: -2.8426  SlogP: 2.8929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00094873  Sterimol/B1: 2.097  Sterimol/B2: 2.3554  Sterimol/B3: 3.60533
  Sterimol/B4: 6.48484  Sterimol/L: 16.0285 
 
 Surface and Volume Properties
  Accessible surface: 500.147  Positive charged surface: 342.826  Negative charged surface: 157.32  Volume: 253.875
  Hydrophobic surface: 418.007  Hydrophilic surface: 82.14
 
 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.