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NANOSIN-ZINC04743861

 MMsINC code: MMs02210802
Type: Neutral
Formula: C10H12N2O4
SMILES:   O1C2COC3=NC(=O)C(=CN3C1CC2O)C
InChI:   InChI=1/C10H12N2O4/c1-5-3-12-8-2-6(13)7(16-8)4-15-10(12)11-9(5)14/h3,6-8,13H,2,4H2,1H3/t6-,7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -0.97466  SlogP: -0.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106586  Sterimol/B1: 3.13609  Sterimol/B2: 3.24997  Sterimol/B3: 3.29153
  Sterimol/B4: 4.30926  Sterimol/L: 11.7833 
 
 Surface and Volume Properties
  Accessible surface: 389.559  Positive charged surface: 259.861  Negative charged surface: 129.698  Volume: 193
  Hydrophobic surface: 247.198  Hydrophilic surface: 142.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.