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IBS-ZINC02247074

 MMsINC code: MMs01814445
Type: Neutral
Formula: C18H15ClN6O
SMILES:   Clc1ccc(cc1)CNC(=O)c1c2nc3c(nc2n(N)c1N)cccc3
InChI:   InChI=1/C18H15ClN6O/c19-11-7-5-10(6-8-11)9-22-18(26)14-15-17(25(21)16(14)20)24-13-4-2-1-3-12(13)23-15/h1-8H,9,20-21H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=90.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.812 g/mol  logS: -5.31279  SlogP: 2.7303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739723  Sterimol/B1: 2.51142  Sterimol/B2: 4.16278  Sterimol/B3: 4.72914
  Sterimol/B4: 8.89982  Sterimol/L: 17.0644 
 
 Surface and Volume Properties
  Accessible surface: 622.042  Positive charged surface: 329.077  Negative charged surface: 292.965  Volume: 324.625
  Hydrophobic surface: 424.325  Hydrophilic surface: 197.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.