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CHEMBLOCK-ZINC00091208

 MMsINC code: MMs00496267
Type: Neutral
Formula: C18H12FN5O
SMILES:   Fc1ccc(cc1)C1c2c(OC(N)=C1C#N)[nH]nc2-c1ncccc1
InChI:   InChI=1/C18H12FN5O/c19-11-6-4-10(5-7-11)14-12(9-20)17(21)25-18-15(14)16(23-24-18)13-3-1-2-8-22-13/h1-8,14H,21H2,(H,23,24)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.326 g/mol  logS: -4.43557  SlogP: 2.82898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201507  Sterimol/B1: 3.60294  Sterimol/B2: 4.53618  Sterimol/B3: 4.56
  Sterimol/B4: 7.63335  Sterimol/L: 13.277 
 
 Surface and Volume Properties
  Accessible surface: 520.039  Positive charged surface: 284.965  Negative charged surface: 235.075  Volume: 293.625
  Hydrophobic surface: 332.028  Hydrophilic surface: 188.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.