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PUBCHEM-ZINC05116504

 MMsINC code: MMs03204236
Type: Neutral
Formula: C7H12N2O
SMILES:   OCC(n1ccnc1C)C
InChI:   InChI=1/C7H12N2O/c1-6(5-10)9-4-3-8-7(9)2/h3-4,6,10H,5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.186 g/mol  logS: -7e-05  SlogP: 0.84032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290593  Sterimol/B1: 2.01972  Sterimol/B2: 3.32126  Sterimol/B3: 3.89056
  Sterimol/B4: 6.04426  Sterimol/L: 9.314 
 
 Surface and Volume Properties
  Accessible surface: 339.666  Positive charged surface: 249.644  Negative charged surface: 90.0218  Volume: 148.25
  Hydrophobic surface: 239.507  Hydrophilic surface: 100.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.