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PUBCHEM-ZINC06028403

 MMsINC code: MMs03502280
Type: Neutral
Formula: C24H18ClN5O2
SMILES:   Clc1ccc(cc1)CNC(=O)c1c2nc3c(nc2n(c1N)-c1cc(O)ccc1)cccc3
InChI:   InChI=1/C24H18ClN5O2/c25-15-10-8-14(9-11-15)13-27-24(32)20-21-23(29-19-7-2-1-6-18(19)28-21)30(22(20)26)16-4-3-5-17(31)12-16/h1-12,31H,13,26H2,(H,27,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.894 g/mol  logS: -6.68878  SlogP: 4.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10269  Sterimol/B1: 2.54905  Sterimol/B2: 4.50193  Sterimol/B3: 5.15124
  Sterimol/B4: 11.6798  Sterimol/L: 17.5169 
 
 Surface and Volume Properties
  Accessible surface: 729.249  Positive charged surface: 379.84  Negative charged surface: 349.409  Volume: 401.125
  Hydrophobic surface: 553.576  Hydrophilic surface: 175.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.