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PUBCHEM-ZINC06457073

 MMsINC code: MMs03743390
Type: Neutral
Formula: C25H15Cl2N5O4
SMILES:   Clc1cc2nc(oc2cc1)/C(=C\Nc1nc(N\C=C(\C=O)/c2oc3c(n2)cc(Cl)cc3
)ccc1)/C=O
InChI:   InChI=1/C25H15Cl2N5O4/c26-16-4-6-20-18(8-16)30-24(35-20)14(12-33)10-28-22-2-1-3-23(32-22)29-11-15(13-34)25-31-19-9-17(27)5-7-21(19)36-25/h1-13H,(H2,28,29,32)/b14-10-,15-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.332 g/mol  logS: -6.89964  SlogP: 5.9746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00242073  Sterimol/B1: 2.48907  Sterimol/B2: 2.4912  Sterimol/B3: 2.56533
  Sterimol/B4: 12.3755  Sterimol/L: 17.472 
 
 Surface and Volume Properties
  Accessible surface: 782.196  Positive charged surface: 368.619  Negative charged surface: 413.576  Volume: 436.375
  Hydrophobic surface: 560.451  Hydrophilic surface: 221.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03743391
PUBCHEM-ZINC06457073