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PEAKDALE-ZINC04272291

 MMsINC code: MMs02616145
Type: Neutral
Formula: C18H16ClN5O3
SMILES:   Clc1ccccc1N\N=C\c1ncccc1Oc1nc(OC)cc(OC)n1
InChI:   InChI=1/C18H16ClN5O3/c1-25-16-10-17(26-2)23-18(22-16)27-15-8-5-9-20-14(15)11-21-24-13-7-4-3-6-12(13)19/h3-11,24H,1-2H3/b21-11+

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Potential Energy
Epot(MMFF94)=83.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.811 g/mol  logS: -4.64657  SlogP: 3.7805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151634  Sterimol/B1: 2.50409  Sterimol/B2: 4.68451  Sterimol/B3: 6.62513
  Sterimol/B4: 8.02617  Sterimol/L: 15.4367 
 
 Surface and Volume Properties
  Accessible surface: 651.649  Positive charged surface: 423.711  Negative charged surface: 227.938  Volume: 343.75
  Hydrophobic surface: 561.035  Hydrophilic surface: 90.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.