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PUBCHEM-ZINC02012154

 MMsINC code: MMs02849897
Type: Neutral
Formula: C12H16N2O2
SMILES:   O(C)c1cc2c([nH]cc2CC(N)C)cc1O
InChI:   InChI=1/C12H16N2O2/c1-7(13)3-8-6-14-10-5-11(15)12(16-2)4-9(8)10/h4-7,14-15H,3,13H2,1-2H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -1.41681  SlogP: 1.77177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697475  Sterimol/B1: 3.03118  Sterimol/B2: 3.21895  Sterimol/B3: 3.72627
  Sterimol/B4: 6.66971  Sterimol/L: 12.3538 
 
 Surface and Volume Properties
  Accessible surface: 444  Positive charged surface: 326.524  Negative charged surface: 113.031  Volume: 216.375
  Hydrophobic surface: 269.198  Hydrophilic surface: 174.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02849898
PUBCHEM-ZINC02012154