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PUBCHEM-ZINC06615409

 MMsINC code: MMs03820621
Type: Neutral
Formula: C14H14N2O
SMILES:   Oc1cc2c(cc1)C(NCC2)c1cccnc1
InChI:   InChI=1/C14H14N2O/c17-12-3-4-13-10(8-12)5-7-16-14(13)11-2-1-6-15-9-11/h1-4,6,8-9,14,16-17H,5,7H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.279 g/mol  logS: -1.45706  SlogP: 2.11777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132804  Sterimol/B1: 3.07308  Sterimol/B2: 3.98099  Sterimol/B3: 4.11089
  Sterimol/B4: 5.98579  Sterimol/L: 11.9812 
 
 Surface and Volume Properties
  Accessible surface: 432.969  Positive charged surface: 309.614  Negative charged surface: 123.355  Volume: 224.375
  Hydrophobic surface: 344.182  Hydrophilic surface: 88.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03820622
PUBCHEM-ZINC06615409