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PUBCHEM-ZINC05115844

 MMsINC code: MMs03203628
Type: Neutral
Formula: C6H10N2O
SMILES:   OCC(n1ccnc1)C
InChI:   InChI=1/C6H10N2O/c1-6(4-9)8-3-2-7-5-8/h2-3,5-6,9H,4H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.159 g/mol  logS: -0.00778  SlogP: 0.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243541  Sterimol/B1: 2.24296  Sterimol/B2: 3.24892  Sterimol/B3: 3.71621
  Sterimol/B4: 4.92665  Sterimol/L: 10.1552 
 
 Surface and Volume Properties
  Accessible surface: 308.39  Positive charged surface: 237.187  Negative charged surface: 71.2024  Volume: 130.5
  Hydrophobic surface: 204.348  Hydrophilic surface: 104.042
 
 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.