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CHEMDIV-ZINC00756745

 MMsINC code: MMs00858658
Type: Neutral
Formula: C18H14ClN5O
SMILES:   Clc1cc(Nc2ncnc3n(ncc23)-c2ccccc2)c(OC)cc1
InChI:   InChI=1/C18H14ClN5O/c1-25-16-8-7-12(19)9-15(16)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)=114.763 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: 0.0234055  Sterimol/B1: 2.42065  Sterimol/B2: 2.53861  Sterimol/B3: 3.72999
  Sterimol/B4: 8.31361  Sterimol/L: 17.268 
 
 Surface and Volume Properties
  Accessible surface: 584.733  Positive charged surface: 354.995  Negative charged surface: 224.61  Volume: 317.625
  Hydrophobic surface: 509.612  Hydrophilic surface: 75.121
 
 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.