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PUBCHEM-ZINC05940909

 MMsINC code: MMs03454137
Type: Neutral
Formula: C12H14N2O3
SMILES:   O1C(n2c3c(cc2)cncc3)C(O)CC1CO
InChI:   InChI=1/C12H14N2O3/c15-7-9-5-11(16)12(17-9)14-4-2-8-6-13-3-1-10(8)14/h1-4,6,9,11-12,15-16H,5,7H2/t9-,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -0.27955  SlogP: 0.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107758  Sterimol/B1: 2.56239  Sterimol/B2: 2.7437  Sterimol/B3: 4.5596
  Sterimol/B4: 5.78623  Sterimol/L: 13.0782 
 
 Surface and Volume Properties
  Accessible surface: 436.577  Positive charged surface: 325.813  Negative charged surface: 105.521  Volume: 219
  Hydrophobic surface: 307.332  Hydrophilic surface: 129.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.