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IBS-ZINC06658819

 MMsINC code: MMs01959610
Type: Neutral
Formula: C18H14ClN5O2
SMILES:   Clc1cc(NC(=O)C2n3nc(nc3NC(=O)C2)-c2ccccc2)ccc1
InChI:   InChI=1/C18H14ClN5O2/c19-12-7-4-8-13(9-12)20-17(26)14-10-15(25)21-18-22-16(23-24(14)18)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,20,26)(H,21,22,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.796 g/mol  logS: -6.12836  SlogP: 3.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869465  Sterimol/B1: 2.53695  Sterimol/B2: 3.93942  Sterimol/B3: 5.00078
  Sterimol/B4: 10.5794  Sterimol/L: 14.681 
 
 Surface and Volume Properties
  Accessible surface: 589.63  Positive charged surface: 302.388  Negative charged surface: 287.242  Volume: 321.25
  Hydrophobic surface: 441.444  Hydrophilic surface: 148.186
 
 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.