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PUBCHEM-ZINC05954575

 MMsINC code: MMs03458531
Type: Neutral
Formula: C11H17N3O4
SMILES:   O1C(CO)C(O)C(CC)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C11H17N3O4/c1-2-6-9(16)7(5-15)18-10(6)14-4-3-8(12)13-11(14)17/h3-4,6-7,9-10,15-16H,2,5H2,1H3,(H2,12,13,17)/t6-,7+,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -1.19371  SlogP: -0.6028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152682  Sterimol/B1: 2.17194  Sterimol/B2: 2.23769  Sterimol/B3: 5.04718
  Sterimol/B4: 7.83204  Sterimol/L: 12.5701 
 
 Surface and Volume Properties
  Accessible surface: 451.45  Positive charged surface: 309.057  Negative charged surface: 142.393  Volume: 232.625
  Hydrophobic surface: 198.944  Hydrophilic surface: 252.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.