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ASINEX-ZINC04487198

 MMsINC code: MMs00340793
Type: Neutral
Formula: C13H16ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(on1)CNC(CC)C
InChI:   InChI=1/C13H16ClN3O/c1-3-9(2)15-8-12-16-13(17-18-12)10-4-6-11(14)7-5-10/h4-7,9,15H,3,8H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.744 g/mol  logS: -4.51471  SlogP: 3.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380966  Sterimol/B1: 2.28216  Sterimol/B2: 2.85514  Sterimol/B3: 3.61813
  Sterimol/B4: 6.33371  Sterimol/L: 16.5555 
 
 Surface and Volume Properties
  Accessible surface: 519.318  Positive charged surface: 286.786  Negative charged surface: 232.532  Volume: 254.375
  Hydrophobic surface: 409.692  Hydrophilic surface: 109.626
 
 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


MMs00340794
ASINEX-ZINC04487198