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ASINEX-ZINC01357791

 MMsINC code: MMs00244939
Type: Neutral
Formula: C16H16Cl2N4O
SMILES:   Clc1cc(Cl)ccc1NC(=O)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C16H16Cl2N4O/c17-12-4-5-14(13(18)9-12)21-15(23)11-3-1-8-22(10-11)16-19-6-2-7-20-16/h2,4-7,9,11H,1,3,8,10H2,(H,21,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=77.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.237 g/mol  logS: -4.59076  SlogP: 3.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734919  Sterimol/B1: 2.40373  Sterimol/B2: 3.37348  Sterimol/B3: 5.13849
  Sterimol/B4: 8.00193  Sterimol/L: 17.2937 
 
 Surface and Volume Properties
  Accessible surface: 575.984  Positive charged surface: 337.548  Negative charged surface: 238.436  Volume: 308.375
  Hydrophobic surface: 522.937  Hydrophilic surface: 53.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.