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PUBCHEM-ZINC01394467

 MMsINC code: MMs02800834
Type: Neutral
Formula: C10H16N2O
SMILES:   OC(CCN(C)C)c1cccnc1
InChI:   InChI=1/C10H16N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10,13H,5,7H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: 0.00258  SlogP: 1.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080255  Sterimol/B1: 1.969  Sterimol/B2: 2.40602  Sterimol/B3: 3.83284
  Sterimol/B4: 5.46291  Sterimol/L: 13.3414 
 
 Surface and Volume Properties
  Accessible surface: 404.447  Positive charged surface: 330.577  Negative charged surface: 73.8701  Volume: 194.5
  Hydrophobic surface: 348.758  Hydrophilic surface: 55.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02800835
PUBCHEM-ZINC01394467