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NCID-ZINC01713365

 MMsINC code: MMs02339880
Type: Neutral
Formula: C14H18N2O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2cc(C)c(cc2nc1)C
InChI:   InChI=1/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13+,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -2.21102  SlogP: 0.36014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600869  Sterimol/B1: 3.43035  Sterimol/B2: 3.45528  Sterimol/B3: 3.45792
  Sterimol/B4: 5.43966  Sterimol/L: 14.4303 
 
 Surface and Volume Properties
  Accessible surface: 498.924  Positive charged surface: 333.498  Negative charged surface: 165.426  Volume: 258
  Hydrophobic surface: 316.025  Hydrophilic surface: 182.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02339881
NCID-ZINC01713365