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PUBCHEM-ZINC05728416

 MMsINC code: MMs03361294
Type: Neutral
Formula: C21H17ClN4O
SMILES:   Clc1ccc(cc1)-c1n[nH]cc1\C=C(\C(=O)NC(C)c1ccccc1)/C#N
InChI:   InChI=1/C21H17ClN4O/c1-14(15-5-3-2-4-6-15)25-21(27)17(12-23)11-18-13-24-26-20(18)16-7-9-19(22)10-8-16/h2-11,13-14H,1H3,(H,24,26)(H,25,27)/b17-11-/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=91.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.847 g/mol  logS: -6.08441  SlogP: 4.60998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801157  Sterimol/B1: 3.2037  Sterimol/B2: 4.41151  Sterimol/B3: 4.91523
  Sterimol/B4: 7.41629  Sterimol/L: 18.1358 
 
 Surface and Volume Properties
  Accessible surface: 642.999  Positive charged surface: 310.053  Negative charged surface: 332.947  Volume: 354.75
  Hydrophobic surface: 460.423  Hydrophilic surface: 182.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.