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NCID-ZINC04523093

 MMsINC code: MMs02389574
Type: Neutral
Formula: C17H25N5O10
SMILES:   O1C(CO)C(n2c3ncnc(N)c3nc2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C17H25N5O10/c18-14-7-15(20-3-19-14)22(4-21-7)8-5(1-23)30-16(12(28)10(8)26)32-17-13(29)11(27)9(25)6(2-24)31-17/h3-6,8-13,16-17,23-29H,1-2H2,(H2,18,19,20)/t5-,6-,8-,9+,10+,11+,12+,13+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.412 g/mol  logS: -0.46737  SlogP: -4.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101187  Sterimol/B1: 2.68658  Sterimol/B2: 4.63664  Sterimol/B3: 5.48322
  Sterimol/B4: 7.29278  Sterimol/L: 18.3604 
 
 Surface and Volume Properties
  Accessible surface: 689.955  Positive charged surface: 541.949  Negative charged surface: 148.007  Volume: 376.75
  Hydrophobic surface: 239.157  Hydrophilic surface: 450.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 13  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.