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PUBCHEM-ZINC05756095

 MMsINC code: MMs03372132
Type: Neutral
Formula: C12H16N2
SMILES:   [nH]1c2c(c(CCN)c1C)c(ccc2)C
InChI:   InChI=1/C12H16N2/c1-8-4-3-5-11-12(8)10(6-7-13)9(2)14-11/h3-5,14H,6-7,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -2.18848  SlogP: 2.28591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082851  Sterimol/B1: 2.24831  Sterimol/B2: 2.2893  Sterimol/B3: 3.30287
  Sterimol/B4: 7.59957  Sterimol/L: 11.5679 
 
 Surface and Volume Properties
  Accessible surface: 406.306  Positive charged surface: 268.888  Negative charged surface: 132.668  Volume: 204.75
  Hydrophobic surface: 311.88  Hydrophilic surface: 94.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03372133
PUBCHEM-ZINC05756095