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NCID-ZINC05159407

 MMsINC code: MMs02444961
Type: Neutral
Formula: C15H17N5O8
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=NNC(=O)c2nc1
InChI:   InChI=1/C15H17N5O8/c1-6(21)25-4-9-11(26-7(2)22)12(27-8(3)23)15(28-9)20-5-16-10-13(20)17-19-18-14(10)24/h5,9,11-12,15H,4H2,1-3H3,(H,17,18,24)/t9-,11+,12+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.328 g/mol  logS: -2.24192  SlogP: 0.0446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107782  Sterimol/B1: 2.201  Sterimol/B2: 3.07871  Sterimol/B3: 4.26083
  Sterimol/B4: 9.11416  Sterimol/L: 15.7885 
 
 Surface and Volume Properties
  Accessible surface: 606.279  Positive charged surface: 355.293  Negative charged surface: 250.986  Volume: 323.75
  Hydrophobic surface: 396.642  Hydrophilic surface: 209.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.