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PUBCHEM-ZINC06524879

 MMsINC code: MMs03782927
Type: Neutral
Formula: C12H17N3O5
SMILES:   O1C(CO)C(CC1N1C=CC(=NC1=O)N)CCC(O)=O
InChI:   InChI=1/C12H17N3O5/c13-9-3-4-15(12(19)14-9)10-5-7(1-2-11(17)18)8(6-16)20-10/h3-4,7-8,10,16H,1-2,5-6H2,(H,17,18)(H2,13,14,19)/t7-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.284 g/mol  logS: -0.83512  SlogP: -0.1188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108239  Sterimol/B1: 3.07689  Sterimol/B2: 4.18151  Sterimol/B3: 4.22359
  Sterimol/B4: 6.87782  Sterimol/L: 14.7985 
 
 Surface and Volume Properties
  Accessible surface: 497.51  Positive charged surface: 336.894  Negative charged surface: 160.616  Volume: 250.625
  Hydrophobic surface: 215.807  Hydrophilic surface: 281.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03782928
PUBCHEM-ZINC06524879