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IBS-ZINC04785586

 MMsINC code: MMs01893049
Type: Neutral
Formula: C17H19ClFN5O4
SMILES:   Clc1cccc(F)c1Cn1c2c(nc1NCC(O)CO)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C17H19ClFN5O4/c1-22-14-13(15(27)23(2)17(22)28)24(16(21-14)20-6-9(26)8-25)7-10-11(18)4-3-5-12(10)19/h3-5,9,25-26H,6-8H2,1-2H3,(H,20,21)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.821 g/mol  logS: -3.47862  SlogP: 1.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885651  Sterimol/B1: 2.26247  Sterimol/B2: 2.51172  Sterimol/B3: 4.82605
  Sterimol/B4: 10.5  Sterimol/L: 16.0714 
 
 Surface and Volume Properties
  Accessible surface: 603.968  Positive charged surface: 436.253  Negative charged surface: 167.714  Volume: 344
  Hydrophobic surface: 427.067  Hydrophilic surface: 176.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.