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CHEMBLOCK-ZINC00759062

 MMsINC code: MMs00509297
Type: Neutral
Formula: C18H11F2N5O
SMILES:   Fc1cc(ccc1F)C1c2c(OC(N)=C1C#N)[nH]nc2-c1ccncc1
InChI:   InChI=1/C18H11F2N5O/c19-12-2-1-10(7-13(12)20)14-11(8-21)17(22)26-18-15(14)16(24-25-18)9-3-5-23-6-4-9/h1-7,14H,22H2,(H,24,25)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.316 g/mol  logS: -4.76175  SlogP: 2.96808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305786  Sterimol/B1: 4.03891  Sterimol/B2: 4.1214  Sterimol/B3: 5.25227
  Sterimol/B4: 7.00969  Sterimol/L: 13.1783 
 
 Surface and Volume Properties
  Accessible surface: 530.643  Positive charged surface: 295.641  Negative charged surface: 235.002  Volume: 297
  Hydrophobic surface: 333.894  Hydrophilic surface: 196.749
 
 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.