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MAYBRIDGE-ZINC00089087

 MMsINC code: MMs02129872
Type: Neutral
Formula: C14H17ClN6O
SMILES:   Clc1ccc(cc1)/C(=N/O)/Cn1nc(nn1)N1CCCCC1
InChI:   InChI=1/C14H17ClN6O/c15-12-6-4-11(5-7-12)13(18-22)10-21-17-14(16-19-21)20-8-2-1-3-9-20/h4-7,22H,1-3,8-10H2/b18-13-

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Potential Energy
Epot(MMFF94)=101.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.784 g/mol  logS: -3.16153  SlogP: 2.4617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407863  Sterimol/B1: 2.74954  Sterimol/B2: 3.46839  Sterimol/B3: 3.8883
  Sterimol/B4: 5.51166  Sterimol/L: 18.6914 
 
 Surface and Volume Properties
  Accessible surface: 567.825  Positive charged surface: 339.04  Negative charged surface: 228.785  Volume: 288.625
  Hydrophobic surface: 434.438  Hydrophilic surface: 133.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.