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PUBCHEM-ZINC06524868

 MMsINC code: MMs03782914
Type: Neutral
Formula: C9H13N3O4
SMILES:   O1C(COCC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C9H13N3O4/c10-7-1-2-12(9(14)11-7)8-5-15-4-6(3-13)16-8/h1-2,6,8,13H,3-5H2,(H2,10,11,14)/t6-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.62013  SlogP: -0.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120108  Sterimol/B1: 2.73198  Sterimol/B2: 4.22365  Sterimol/B3: 4.50966
  Sterimol/B4: 4.55845  Sterimol/L: 12.8626 
 
 Surface and Volume Properties
  Accessible surface: 411.766  Positive charged surface: 298.059  Negative charged surface: 113.706  Volume: 197.375
  Hydrophobic surface: 218.697  Hydrophilic surface: 193.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.