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ASINEX-ZINC00028027

 MMsINC code: MMs00059501
Type: Tautomer
Formula: C17H15Cl2N3
SMILES:   Clc1cc(Cl)ccc1-c1c2CCCCCc2nc(N)c1C#N
InChI:   InChI=1/C17H15Cl2N3/c18-10-6-7-11(14(19)8-10)16-12-4-2-1-3-5-15(12)22-17(21)13(16)9-20/h6-8H,1-5H2,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.234 g/mol  logS: -6.0088  SlogP: 4.77812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149296  Sterimol/B1: 2.4878  Sterimol/B2: 3.34468  Sterimol/B3: 5.8838
  Sterimol/B4: 7.32598  Sterimol/L: 13.6055 
 
 Surface and Volume Properties
  Accessible surface: 521.036  Positive charged surface: 264.734  Negative charged surface: 256.179  Volume: 298.5
  Hydrophobic surface: 388.48  Hydrophilic surface: 132.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00059500
ASINEX-ZINC00028027