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NCID-ZINC01673851

 MMsINC code: MMs02309627
Type: Neutral
Formula: C7H14N2O
SMILES:   [O-][N+](=NC1CCCCC1)C
InChI:   InChI=1/C7H14N2O/c1-9(10)8-7-5-3-2-4-6-7/h7H,2-6H2,1H3/b9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: -1.43439  SlogP: 1.9114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104194  Sterimol/B1: 2.73707  Sterimol/B2: 3.0571  Sterimol/B3: 3.66091
  Sterimol/B4: 3.95675  Sterimol/L: 11.1719 
 
 Surface and Volume Properties
  Accessible surface: 348.635  Positive charged surface: 242.944  Negative charged surface: 105.691  Volume: 150.625
  Hydrophobic surface: 310.419  Hydrophilic surface: 38.216
 
 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.