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PUBCHEM-ZINC04229693

 MMsINC code: MMs03104244
Type: Neutral
Formula: C25H19ClFN5O2
SMILES:   Clc1cc(ccc1)C(=O)NCC(=O)N\N=C\c1cn(nc1-c1ccc(F)cc1)-c1ccccc1
InChI:   InChI=1/C25H19ClFN5O2/c26-20-6-4-5-18(13-20)25(34)28-15-23(33)30-29-14-19-16-32(22-7-2-1-3-8-22)31-24(19)17-9-11-21(27)12-10-17/h1-14,16H,15H2,(H,28,34)(H,30,33)/b29-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.911 g/mol  logS: -7.28908  SlogP: 4.2119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00855753  Sterimol/B1: 2.58837  Sterimol/B2: 3.46141  Sterimol/B3: 4.18066
  Sterimol/B4: 6.42626  Sterimol/L: 23.3148 
 
 Surface and Volume Properties
  Accessible surface: 763.21  Positive charged surface: 378.555  Negative charged surface: 384.655  Volume: 426.875
  Hydrophobic surface: 628.551  Hydrophilic surface: 134.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.