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PUBCHEM-ZINC02575247

 MMsINC code: MMs02903492
Type: Neutral
Formula: C9H14N2O2
SMILES:   O(CC)c1nc(OCC)ncc1C
InChI:   InChI=1/C9H14N2O2/c1-4-12-8-7(3)6-10-9(11-8)13-5-2/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.57053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -2.11639  SlogP: 1.58242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310172  Sterimol/B1: 2.37493  Sterimol/B2: 2.5125  Sterimol/B3: 2.57318
  Sterimol/B4: 7.1138  Sterimol/L: 12.9762 
 
 Surface and Volume Properties
  Accessible surface: 422.477  Positive charged surface: 329.29  Negative charged surface: 93.187  Volume: 186.875
  Hydrophobic surface: 331.818  Hydrophilic surface: 90.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.