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IBS-ZINC05307811

 MMsINC code: MMs01938005
Type: Neutral
Formula: C8H12N2O2
SMILES:   o1nc(O)cc1C1CCNCC1
InChI:   InChI=1/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -0.36237  SlogP: 0.8472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128041  Sterimol/B1: 2.56461  Sterimol/B2: 3.51967  Sterimol/B3: 3.77127
  Sterimol/B4: 4.05387  Sterimol/L: 11.5379 
 
 Surface and Volume Properties
  Accessible surface: 355.746  Positive charged surface: 253.099  Negative charged surface: 102.647  Volume: 159.125
  Hydrophobic surface: 227.028  Hydrophilic surface: 128.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01938006
IBS-ZINC05307811