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PUBCHEM-ZINC03091358

 MMsINC code: MMs02992204
Type: Neutral
Formula: C8H10N2O3
SMILES:   OC(C(N)C(O)=O)c1cccnc1
InChI:   InChI=1/C8H10N2O3/c9-6(8(12)13)7(11)5-2-1-3-10-4-5/h1-4,6-7,11H,9H2,(H,12,13)/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: 0.41504  SlogP: -0.3776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114115  Sterimol/B1: 2.74037  Sterimol/B2: 3.07107  Sterimol/B3: 3.71691
  Sterimol/B4: 4.42882  Sterimol/L: 11.7139 
 
 Surface and Volume Properties
  Accessible surface: 357.465  Positive charged surface: 234.16  Negative charged surface: 123.305  Volume: 163.875
  Hydrophobic surface: 175.921  Hydrophilic surface: 181.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02992205
PUBCHEM-ZINC03091358