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PUBCHEM-ZINC04019629

 MMsINC code: MMs03087551
Type: Tautomer
Formula: C25H19Cl2N3O4
SMILES:   Clc1cc(ccc1Cl)C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(\O)/c1oc2c(c1
)cccc2
InChI:   InChI=1/C25H19Cl2N3O4/c26-17-7-6-16(12-18(17)27)22-21(23(31)20-13-15-4-1-2-5-19(15)34-20)24(32)25(33)30(22)10-3-9-29-11-8-28-14-29/h1-2,4-8,11-14,22,31H,3,9-10H2/b23-21+/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.35 g/mol  logS: -7.42377  SlogP: 5.81  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105816  Sterimol/B1: 3.18921  Sterimol/B2: 3.83551  Sterimol/B3: 4.96017
  Sterimol/B4: 10.517  Sterimol/L: 19.0756 
 
 Surface and Volume Properties
  Accessible surface: 752.318  Positive charged surface: 388.641  Negative charged surface: 358.399  Volume: 432.375
  Hydrophobic surface: 621.232  Hydrophilic surface: 131.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03087548
PUBCHEM-ZINC04019629