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RSCI-ZINC00104027

 MMsINC code: MMs03911283
Type: Neutral
Formula: C9H10N2O4
SMILES:   O(CC(=O)Nc1ncccc1)CC(O)=O
InChI:   InChI=1/C9H10N2O4/c12-8(5-15-6-9(13)14)11-7-3-1-2-4-10-7/h1-4H,5-6H2,(H,13,14)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=50.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.77857  SlogP: 0.1213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00944476  Sterimol/B1: 2.33358  Sterimol/B2: 2.47927  Sterimol/B3: 3.19059
  Sterimol/B4: 4.65852  Sterimol/L: 15.1423 
 
 Surface and Volume Properties
  Accessible surface: 422.694  Positive charged surface: 280.276  Negative charged surface: 142.418  Volume: 184.75
  Hydrophobic surface: 248.258  Hydrophilic surface: 174.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03911284
RSCI-ZINC00104027