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MAYBRIDGE-ZINC04382468

 MMsINC code: MMs02173150
Type: Neutral
Formula: C16H11ClFN3O4
SMILES:   Clc1cccc(F)c1-c1noc(C)c1/C(=N\OC(=O)c1occc1)/N
InChI:   InChI=1/C16H11ClFN3O4/c1-8-12(15(19)21-25-16(22)11-6-3-7-23-11)14(20-24-8)13-9(17)4-2-5-10(13)18/h2-7H,1H3,(H2,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.732 g/mol  logS: -6.06399  SlogP: 3.51282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909283  Sterimol/B1: 2.21805  Sterimol/B2: 3.43035  Sterimol/B3: 4.00479
  Sterimol/B4: 10.0635  Sterimol/L: 16.039 
 
 Surface and Volume Properties
  Accessible surface: 585.965  Positive charged surface: 267.211  Negative charged surface: 318.754  Volume: 296.5
  Hydrophobic surface: 464.373  Hydrophilic surface: 121.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.