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CHEMDIV-ZINC00756742

 MMsINC code: MMs00858655
Type: Neutral
Formula: C18H14ClN5O
SMILES:   Clc1cc(Nc2ncnc3n(ncc23)-c2ccccc2)ccc1OC
InChI:   InChI=1/C18H14ClN5O/c1-25-16-8-7-12(9-15(16)19)23-17-14-10-22-24(18(14)21-11-20-17)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=107.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.797 g/mol  logS: -5.76908  SlogP: 4.2211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228937  Sterimol/B1: 2.65099  Sterimol/B2: 4.2115  Sterimol/B3: 4.21949
  Sterimol/B4: 4.93072  Sterimol/L: 19.5898 
 
 Surface and Volume Properties
  Accessible surface: 594.715  Positive charged surface: 359.851  Negative charged surface: 229.166  Volume: 314.875
  Hydrophobic surface: 515.258  Hydrophilic surface: 79.457
 
 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.