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ASINEX-ZINC00939537

 MMsINC code: MMs00226344
Type: Neutral
Formula: C18H15Cl2N3O2
SMILES:   Clc1c2ncc(C(OCC)=O)c(NCc3cccnc3)c2ccc1Cl
InChI:   InChI=1/C18H15Cl2N3O2/c1-2-25-18(24)13-10-23-17-12(5-6-14(19)15(17)20)16(13)22-9-11-4-3-7-21-8-11/h3-8,10H,2,9H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.243 g/mol  logS: -4.45716  SlogP: 4.9918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313558  Sterimol/B1: 2.53556  Sterimol/B2: 2.99918  Sterimol/B3: 4.15975
  Sterimol/B4: 10.6343  Sterimol/L: 15.857 
 
 Surface and Volume Properties
  Accessible surface: 605.088  Positive charged surface: 359.811  Negative charged surface: 239.852  Volume: 329.625
  Hydrophobic surface: 512.202  Hydrophilic surface: 92.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.