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MDPI-ZINC04293776

 MMsINC code: MMs02187510
Type: Neutral
Formula: C16H18N4O9
SMILES:   O1CC(OC(=O)C)(n2c3NC(=O)NC(=O)c3nc2)C(OC(=O)C)C1COC(=O)C
InChI:   InChI=1/C16H18N4O9/c1-7(21)26-4-10-12(28-8(2)22)16(5-27-10,29-9(3)23)20-6-17-11-13(20)18-15(25)19-14(11)24/h6,10,12H,4-5H2,1-3H3,(H2,18,19,24,25)/t10-,12+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.339 g/mol  logS: -2.49434  SlogP: -0.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258527  Sterimol/B1: 2.59485  Sterimol/B2: 3.56726  Sterimol/B3: 6.776
  Sterimol/B4: 8.25191  Sterimol/L: 15.3128 
 
 Surface and Volume Properties
  Accessible surface: 597.512  Positive charged surface: 352.784  Negative charged surface: 244.728  Volume: 333.75
  Hydrophobic surface: 350.982  Hydrophilic surface: 246.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.