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PUBCHEM-ZINC05996572

 MMsINC code: MMs03480607
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC
InChI:   InChI=1/C10H15N3O5/c1-11-6-2-3-13(10(17)12-6)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,14-16H,4H2,1H3,(H,11,12,17)/t5-,7-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: 0.03358  SlogP: -2.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924146  Sterimol/B1: 2.67328  Sterimol/B2: 3.53808  Sterimol/B3: 3.84779
  Sterimol/B4: 5.44971  Sterimol/L: 13.6767 
 
 Surface and Volume Properties
  Accessible surface: 465.691  Positive charged surface: 346.956  Negative charged surface: 118.735  Volume: 222
  Hydrophobic surface: 243.549  Hydrophilic surface: 222.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.