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PUBCHEM-ZINC02009554

 MMsINC code: MMs02848359
Type: Neutral
Formula: C12H16N2O
SMILES:   O(C)c1cc2c([nH]cc2CC(N)C)cc1
InChI:   InChI=1/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.77876  SlogP: 2.06617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595294  Sterimol/B1: 2.3487  Sterimol/B2: 3.0517  Sterimol/B3: 3.34689
  Sterimol/B4: 6.78819  Sterimol/L: 12.5728 
 
 Surface and Volume Properties
  Accessible surface: 429.672  Positive charged surface: 313.154  Negative charged surface: 112.207  Volume: 213
  Hydrophobic surface: 305.012  Hydrophilic surface: 124.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02848360
PUBCHEM-ZINC02009554