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CHEMBLOCK-ZINC04149826

 MMsINC code: MMs00544163
Type: Neutral
Formula: C21H14ClN3O
SMILES:   Clc1cccc(-c2oc(cc2)\C=C(/C#N)\c2[nH]c3c(n2)cccc3)c1C
InChI:   InChI=1/C21H14ClN3O/c1-13-16(5-4-6-17(13)22)20-10-9-15(26-20)11-14(12-23)21-24-18-7-2-3-8-19(18)25-21/h2-11H,1H3,(H,24,25)/b14-11+

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Potential Energy
Epot(MMFF94)=69.0121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.816 g/mol  logS: -7.31215  SlogP: 5.8489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289248  Sterimol/B1: 2.26634  Sterimol/B2: 3.70491  Sterimol/B3: 4.74976
  Sterimol/B4: 6.61544  Sterimol/L: 18.5407 
 
 Surface and Volume Properties
  Accessible surface: 596.871  Positive charged surface: 294.472  Negative charged surface: 302.399  Volume: 334.625
  Hydrophobic surface: 515.791  Hydrophilic surface: 81.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.