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CHEMBRIDGE-ZINC01126215

 MMsINC code: MMs00665806
Type: Neutral
Formula: C15H11ClFN5O2
SMILES:   Clc1cccc(F)c1C1=NOC(C1)C(=O)Nc1n(ncc1C#N)C
InChI:   InChI=1/C15H11ClFN5O2/c1-22-14(8(6-18)7-19-22)20-15(23)12-5-11(21-24-12)13-9(16)3-2-4-10(13)17/h2-4,7,12H,5H2,1H3,(H,20,23)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.737 g/mol  logS: -3.96604  SlogP: 2.57518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566789  Sterimol/B1: 2.17962  Sterimol/B2: 3.46404  Sterimol/B3: 4.12881
  Sterimol/B4: 7.22544  Sterimol/L: 16.0436 
 
 Surface and Volume Properties
  Accessible surface: 559.202  Positive charged surface: 287.875  Negative charged surface: 271.327  Volume: 292.5
  Hydrophobic surface: 389.673  Hydrophilic surface: 169.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.