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NCID-ZINC01607408

 MMsINC code: MMs02259200
Type: Neutral
Formula: C8H12N2O3
SMILES:   Oc1c(CO)c(CO)c(nc1C)N
InChI:   InChI=1/C8H12N2O3/c1-4-7(13)5(2-11)6(3-12)8(9)10-4/h11-13H,2-3H2,1H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: 0.34764  SlogP: 0.19522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747237  Sterimol/B1: 2.53449  Sterimol/B2: 2.7364  Sterimol/B3: 4.52215
  Sterimol/B4: 5.16469  Sterimol/L: 10.532 
 
 Surface and Volume Properties
  Accessible surface: 373.405  Positive charged surface: 280.318  Negative charged surface: 93.0871  Volume: 168.75
  Hydrophobic surface: 148.173  Hydrophilic surface: 225.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.