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ASINEX-ZINC00848512

 MMsINC code: MMs00191234
Type: Neutral
Formula: C18H11ClF3N5O2
SMILES:   Clc1c2n(nc1C(=O)NCc1cccnc1)C(=CC(=N2)c1occc1)C(F)(F)F
InChI:   InChI=1/C18H11ClF3N5O2/c19-14-15(17(28)24-9-10-3-1-5-23-8-10)26-27-13(18(20,21)22)7-11(25-16(14)27)12-4-2-6-29-12/h1-8H,9H2,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.766 g/mol  logS: -5.3476  SlogP: 4.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243141  Sterimol/B1: 2.53257  Sterimol/B2: 4.37582  Sterimol/B3: 4.70418
  Sterimol/B4: 6.55579  Sterimol/L: 19.3043 
 
 Surface and Volume Properties
  Accessible surface: 636.717  Positive charged surface: 291.01  Negative charged surface: 345.707  Volume: 332.875
  Hydrophobic surface: 441.8  Hydrophilic surface: 194.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.