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ASINEX-ZINC00722853

 MMsINC code: MMs00153491
Type: Neutral
Formula: C17H12ClF3N2O3
SMILES:   Clc1ccc(cc1)C1=NN(C(=O)c2ccccc2O)C(O)(C1)C(F)(F)F
InChI:   InChI=1/C17H12ClF3N2O3/c18-11-7-5-10(6-8-11)13-9-16(26,17(19,20)21)23(22-13)15(25)12-3-1-2-4-14(12)24/h1-8,24,26H,9H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=132.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.741 g/mol  logS: -5.07047  SlogP: 3.9666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375094  Sterimol/B1: 2.67664  Sterimol/B2: 3.31362  Sterimol/B3: 3.56185
  Sterimol/B4: 8.79297  Sterimol/L: 15.4459 
 
 Surface and Volume Properties
  Accessible surface: 558.907  Positive charged surface: 225.168  Negative charged surface: 333.739  Volume: 304.75
  Hydrophobic surface: 368.405  Hydrophilic surface: 190.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.