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CHEMSTAR-ZINC02312498

 MMsINC code: MMs01080992
Type: Neutral
Formula: C20H17ClFN5O2
SMILES:   Clc1nc(Oc2ccc(cc2)\C=N\NC(=O)c2cc(N(C)C)ccc2)c(F)cn1
InChI:   InChI=1/C20H17ClFN5O2/c1-27(2)15-5-3-4-14(10-15)18(28)26-24-11-13-6-8-16(9-7-13)29-19-17(22)12-23-20(21)25-19/h3-12H,1-2H3,(H,26,28)/b24-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.84 g/mol  logS: -6.0934  SlogP: 3.8913  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0246005  Sterimol/B1: 3.50028  Sterimol/B2: 3.96378  Sterimol/B3: 5.21467
  Sterimol/B4: 5.27974  Sterimol/L: 22.4719 
 
 Surface and Volume Properties
  Accessible surface: 702.004  Positive charged surface: 412.587  Negative charged surface: 289.416  Volume: 367
  Hydrophobic surface: 589.562  Hydrophilic surface: 112.442
 
 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.