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PUBCHEM-ZINC06521321

 MMsINC code: MMs03779718
Type: Neutral
Formula: C12H17N3O5
SMILES:   O1C(CO)C(NC(=O)C)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H17N3O5/c1-6-4-15(12(19)14-11(6)18)10-3-8(13-7(2)17)9(5-16)20-10/h4,8-10,16H,3,5H2,1-2H3,(H,13,17)(H,14,18,19)/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.284 g/mol  logS: -0.67538  SlogP: -0.946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118913  Sterimol/B1: 2.59837  Sterimol/B2: 3.76345  Sterimol/B3: 4.96651
  Sterimol/B4: 6.58906  Sterimol/L: 14.3703 
 
 Surface and Volume Properties
  Accessible surface: 502.662  Positive charged surface: 330.151  Negative charged surface: 172.511  Volume: 252.75
  Hydrophobic surface: 294.685  Hydrophilic surface: 207.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.