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IBS-ZINC00490725

 MMsINC code: MMs01738276
Type: Neutral
Formula: C9H10N2O4
SMILES:   OC(=O)C(NC(=O)c1cccnc1)CO
InChI:   InChI=1/C9H10N2O4/c12-5-7(9(14)15)11-8(13)6-2-1-3-10-4-6/h1-4,7,12H,5H2,(H,11,13)(H,14,15)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.06617  SlogP: -0.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922953  Sterimol/B1: 2.70619  Sterimol/B2: 2.95259  Sterimol/B3: 4.1094
  Sterimol/B4: 4.28434  Sterimol/L: 12.8046 
 
 Surface and Volume Properties
  Accessible surface: 400.877  Positive charged surface: 268.775  Negative charged surface: 132.102  Volume: 184.875
  Hydrophobic surface: 216.834  Hydrophilic surface: 184.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01738277
IBS-ZINC00490725