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ENAMINE-ZINC02628237

 MMsINC code: MMs01260380
Type: Neutral
Formula: C21H19ClN4O3
SMILES:   Clc1cc(NC(=O)CN2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)ccc1C
InChI:   InChI=1/C21H19ClN4O3/c1-12-6-7-14(9-16(12)22)24-19(27)11-26-20(28)18(25-21(26)29)8-13-10-23-17-5-3-2-4-15(13)17/h2-7,9-10,18,23H,8,11H2,1H3,(H,24,27)(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.861 g/mol  logS: -5.04495  SlogP: 3.23129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055223  Sterimol/B1: 2.65846  Sterimol/B2: 3.05275  Sterimol/B3: 4.63385
  Sterimol/B4: 6.83216  Sterimol/L: 19.7055 
 
 Surface and Volume Properties
  Accessible surface: 673.868  Positive charged surface: 363.083  Negative charged surface: 305.404  Volume: 369.25
  Hydrophobic surface: 495.24  Hydrophilic surface: 178.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.