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IBS-ZINC00756720

 MMsINC code: MMs01758032
Type: Neutral
Formula: C18H14ClN5O
SMILES:   Clc1ccc(-n2ncc3c2ncnc3Nc2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H14ClN5O/c1-25-15-8-4-13(5-9-15)23-17-16-10-22-24(18(16)21-11-20-17)14-6-2-12(19)3-7-14/h2-11H,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=103.763 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: 0.0254819  Sterimol/B1: 2.52204  Sterimol/B2: 2.53734  Sterimol/B3: 3.43169
  Sterimol/B4: 6.28837  Sterimol/L: 20.044 
 
 Surface and Volume Properties
  Accessible surface: 591.114  Positive charged surface: 354.141  Negative charged surface: 231.467  Volume: 318.5
  Hydrophobic surface: 506.934  Hydrophilic surface: 84.18
 
 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.