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PUBCHEM-ZINC06424178

 MMsINC code: MMs03724119
Type: Neutral
Formula: C7H10N2O3
SMILES:   OC1C(O)Cn2c(ncc2)C1O
InChI:   InChI=1/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.168 g/mol  logS: 0.77029  SlogP: -0.9862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178013  Sterimol/B1: 2.98239  Sterimol/B2: 3.339  Sterimol/B3: 3.71155
  Sterimol/B4: 4.71815  Sterimol/L: 10.0993 
 
 Surface and Volume Properties
  Accessible surface: 336.563  Positive charged surface: 254.31  Negative charged surface: 82.2532  Volume: 149.875
  Hydrophobic surface: 168.512  Hydrophilic surface: 168.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.