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PUBCHEM-ZINC06521326

 MMsINC code: MMs03779724
Type: Neutral
Formula: C12H17N3O6
SMILES:   O1C(CO)C(NC(OC)=O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H17N3O6/c1-6-4-15(11(18)14-10(6)17)9-3-7(8(5-16)21-9)13-12(19)20-2/h4,7-9,16H,3,5H2,1-2H3,(H,13,19)(H,14,17,18)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.88851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.283 g/mol  logS: -0.74484  SlogP: -0.7261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112051  Sterimol/B1: 2.64205  Sterimol/B2: 3.78344  Sterimol/B3: 5.01652
  Sterimol/B4: 7.2683  Sterimol/L: 15.388 
 
 Surface and Volume Properties
  Accessible surface: 521.137  Positive charged surface: 369.077  Negative charged surface: 152.06  Volume: 259.125
  Hydrophobic surface: 300.851  Hydrophilic surface: 220.286
 
 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.