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PUBCHEM-ZINC00005517

MMsINC code: MMs02626081

Type: Neutral
Formula: C13H14N2O2
SMILES:   OC1CC(O)Cc2nc3c(cccc3)c(N)c12
InChI:   InChI=1/C13H14N2O2/c14-13-8-3-1-2-4-9(8)15-10-5-7(16)6-11(17)12(10)13/h1-4,7,11,16-17H,5-6H2,(H2,14,15)/t7-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -1.80134  SlogP: 1.25297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04203  Sterimol/B1: 2.89686  Sterimol/B2: 3.18218  Sterimol/B3: 4.30903
  Sterimol/B4: 4.55456  Sterimol/L: 12.7676 
 
 Surface and Volume Properties
  Accessible surface: 420.847  Positive charged surface: 274.172  Negative charged surface: 141.139  Volume: 216.25
  Hydrophobic surface: 273.971  Hydrophilic surface: 146.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.