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ASINEX-ZINC00177177

 MMsINC code: MMs00085275
Type: Neutral
Formula: C13H20ClN5O
SMILES:   Clc1cc(ccc1OC(C)C)CCNC(NC(N)=N)=N
InChI:   InChI=1/C13H20ClN5O/c1-8(2)20-11-4-3-9(7-10(11)14)5-6-18-13(17)19-12(15)16/h3-4,7-8H,5-6H2,1-2H3,(H6,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.34473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.79 g/mol  logS: -3.60883  SlogP: 1.67711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460654  Sterimol/B1: 3.62456  Sterimol/B2: 3.67496  Sterimol/B3: 4.10759
  Sterimol/B4: 4.77495  Sterimol/L: 18.4744 
 
 Surface and Volume Properties
  Accessible surface: 567.052  Positive charged surface: 364.226  Negative charged surface: 202.825  Volume: 282.25
  Hydrophobic surface: 321.642  Hydrophilic surface: 245.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00085276
ASINEX-ZINC00177177