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CHEMSTAR-ZINC04067329

 MMsINC code: MMs01096546
Type: Neutral
Formula: C16H12ClN5O
SMILES:   Clc1cc(\C=C(/C#N)\c2n[nH]c(N)c2C#N)c(OCC=C)cc1
InChI:   InChI=1/C16H12ClN5O/c1-2-5-23-14-4-3-12(17)7-10(14)6-11(8-18)15-13(9-19)16(20)22-21-15/h2-4,6-7H,1,5H2,(H3,20,21,22)/b11-6+

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Potential Energy
Epot(MMFF94)=97.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.759 g/mol  logS: -4.27205  SlogP: 3.14597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284783  Sterimol/B1: 2.55491  Sterimol/B2: 2.77203  Sterimol/B3: 3.31281
  Sterimol/B4: 10.3746  Sterimol/L: 15.0281 
 
 Surface and Volume Properties
  Accessible surface: 568.429  Positive charged surface: 281.464  Negative charged surface: 286.965  Volume: 294.625
  Hydrophobic surface: 286.562  Hydrophilic surface: 281.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.