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PUBCHEM-ZINC04259091

 MMsINC code: MMs03108069
Type: Neutral
Formula: C25H19ClFN5O2
SMILES:   Clc1ccc(cc1)C(=O)NCC(=O)N\N=C\c1cn(nc1-c1ccc(F)cc1)-c1ccccc1
InChI:   InChI=1/C25H19ClFN5O2/c26-20-10-6-18(7-11-20)25(34)28-15-23(33)30-29-14-19-16-32(22-4-2-1-3-5-22)31-24(19)17-8-12-21(27)13-9-17/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)=135.567 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: 0.00850324  Sterimol/B1: 2.58851  Sterimol/B2: 3.46221  Sterimol/B3: 4.18313
  Sterimol/B4: 6.42449  Sterimol/L: 24.0764 
 
 Surface and Volume Properties
  Accessible surface: 764.554  Positive charged surface: 379.482  Negative charged surface: 385.072  Volume: 428
  Hydrophobic surface: 629.896  Hydrophilic surface: 134.658
 
 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.