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PUBCHEM-ZINC06521203

 MMsINC code: MMs03779606
Type: Neutral
Formula: C12H17N3O5
SMILES:   O=C1NC(=O)N(C=C1C)C1CC(N(C1)C(OC)=O)CO
InChI:   InChI=1/C12H17N3O5/c1-7-4-14(11(18)13-10(7)17)8-3-9(6-16)15(5-8)12(19)20-2/h4,8-9,16H,3,5-6H2,1-2H3,(H,13,17,18)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.284 g/mol  logS: -0.61548  SlogP: -0.3564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112338  Sterimol/B1: 2.54386  Sterimol/B2: 4.87807  Sterimol/B3: 4.91396
  Sterimol/B4: 4.93882  Sterimol/L: 13.9993 
 
 Surface and Volume Properties
  Accessible surface: 495.696  Positive charged surface: 374.836  Negative charged surface: 120.86  Volume: 251.125
  Hydrophobic surface: 328.529  Hydrophilic surface: 167.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.