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PUBCHEM-ZINC01344632

 MMsINC code: MMs02798165
Type: Neutral
Formula: C18H11ClFN5O2
SMILES:   Clc1ccc(cc1)C(=O)CN1N=Nc2n(ncc2C1=O)-c1ccc(F)cc1
InChI:   InChI=1/C18H11ClFN5O2/c19-12-3-1-11(2-4-12)16(26)10-24-18(27)15-9-21-25(17(15)22-23-24)14-7-5-13(20)6-8-14/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.77 g/mol  logS: -5.34841  SlogP: 4.0022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565312  Sterimol/B1: 2.43922  Sterimol/B2: 3.86747  Sterimol/B3: 4.84762
  Sterimol/B4: 5.76962  Sterimol/L: 19.8939 
 
 Surface and Volume Properties
  Accessible surface: 597.968  Positive charged surface: 256.56  Negative charged surface: 341.408  Volume: 319.625
  Hydrophobic surface: 515.933  Hydrophilic surface: 82.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.