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ANALYTICONDISCOVERY-ZINC04222698

 MMsINC code: MMs00031209
Type: Neutral
Formula: C20H17ClN4O4
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C(=O)N)C2=O)cc1
InChI:   InChI=1/C20H17ClN4O4/c21-13-4-1-11(2-5-13)12-3-6-15-14(9-12)19(28)25-8-7-24(20(29)17(22)26)10-16(25)18(27)23-15/h1-6,9,16H,7-8,10H2,(H2,22,26)(H,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.833 g/mol  logS: -5.4306  SlogP: 1.0974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449087  Sterimol/B1: 3.1383  Sterimol/B2: 3.86266  Sterimol/B3: 3.87878
  Sterimol/B4: 5.33226  Sterimol/L: 19.7579 
 
 Surface and Volume Properties
  Accessible surface: 618.461  Positive charged surface: 333.029  Negative charged surface: 276.744  Volume: 348.375
  Hydrophobic surface: 396.774  Hydrophilic surface: 221.687
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.