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PUBCHEM-ZINC02012155

 MMsINC code: MMs02849899
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1875 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: 0.0802404  Sterimol/B1: 3.03902  Sterimol/B2: 3.16562  Sterimol/B3: 4.44272
  Sterimol/B4: 6.13152  Sterimol/L: 12.5678 
 
 Surface and Volume Properties
  Accessible surface: 438.567  Positive charged surface: 328.296  Negative charged surface: 106.895  Volume: 219.75
  Hydrophobic surface: 276.345  Hydrophilic surface: 162.222
 
 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


MMs02849900
PUBCHEM-ZINC02012155