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MDPI-ZINC04204377

 MMsINC code: MMs02184129
Type: Neutral
Formula: C16H19N5O7
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C16H19N5O7/c1-7(22)25-4-10-12(26-8(2)23)13(27-9(3)24)16(28-10)21-6-20-11-14(17)18-5-19-15(11)21/h5-6,10,12-13,16H,4H2,1-3H3,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.356 g/mol  logS: -2.81689  SlogP: -0.1721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619655  Sterimol/B1: 2.4449  Sterimol/B2: 2.5381  Sterimol/B3: 4.07078
  Sterimol/B4: 9.89251  Sterimol/L: 16.0289 
 
 Surface and Volume Properties
  Accessible surface: 635.266  Positive charged surface: 435.214  Negative charged surface: 200.052  Volume: 338
  Hydrophobic surface: 380.519  Hydrophilic surface: 254.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.