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PUBCHEM-ZINC03091359

 MMsINC code: MMs02992206
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6776 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: 0.096118  Sterimol/B1: 2.69321  Sterimol/B2: 2.97467  Sterimol/B3: 3.58055
  Sterimol/B4: 4.5128  Sterimol/L: 11.6897 
 
 Surface and Volume Properties
  Accessible surface: 351.682  Positive charged surface: 219.842  Negative charged surface: 131.84  Volume: 164.375
  Hydrophobic surface: 172.512  Hydrophilic surface: 179.17
 
 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


MMs02992207
PUBCHEM-ZINC03091359