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PUBCHEM-ZINC06712503

 MMsINC code: MMs03846940
Type: Neutral
Formula: C11H16N2O
SMILES:   OC(C1CCN(C1)C)c1cccnc1
InChI:   InChI=1/C11H16N2O/c1-13-6-4-10(8-13)11(14)9-3-2-5-12-7-9/h2-3,5,7,10-11,14H,4,6,8H2,1H3/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.262 g/mol  logS: -0.22259  SlogP: 1.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105999  Sterimol/B1: 2.40868  Sterimol/B2: 2.67767  Sterimol/B3: 3.48147
  Sterimol/B4: 6.24888  Sterimol/L: 11.9971 
 
 Surface and Volume Properties
  Accessible surface: 399.792  Positive charged surface: 321.272  Negative charged surface: 78.5201  Volume: 200.375
  Hydrophobic surface: 340.447  Hydrophilic surface: 59.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03846941
PUBCHEM-ZINC06712503