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PUBCHEM-ZINC05528404

 MMsINC code: MMs03298806
Type: Neutral
Formula: C9H14N2
SMILES:   [nH]1c2CC(NC(c2cc1)C)C
InChI:   InChI=1/C9H14N2/c1-6-5-9-8(3-4-10-9)7(2)11-6/h3-4,6-7,10-11H,5H2,1-2H3/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.55981  SlogP: 1.70537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965423  Sterimol/B1: 2.92596  Sterimol/B2: 2.94351  Sterimol/B3: 4.05911
  Sterimol/B4: 5.10166  Sterimol/L: 10.3666 
 
 Surface and Volume Properties
  Accessible surface: 353.345  Positive charged surface: 254.778  Negative charged surface: 98.5671  Volume: 164.375
  Hydrophobic surface: 234.35  Hydrophilic surface: 118.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03298807
PUBCHEM-ZINC05528404