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PUBCHEM-ZINC05161609

MMsINC code: MMs03217052

Type: Neutral
Formula: C8H12N2O2
SMILES:   Oc1cc(CCN)c(N)cc1O
InChI:   InChI=1/C8H12N2O2/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,11-12H,1-2,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -0.10825  SlogP: 0.18117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706731  Sterimol/B1: 2.4346  Sterimol/B2: 2.80747  Sterimol/B3: 3.04342
  Sterimol/B4: 5.69519  Sterimol/L: 11.6159 
 
 Surface and Volume Properties
  Accessible surface: 367.32  Positive charged surface: 266.053  Negative charged surface: 101.267  Volume: 162
  Hydrophobic surface: 152.747  Hydrophilic surface: 214.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03217053
PUBCHEM-ZINC05161609