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NCID-ZINC05187504

 MMsINC code: MMs02446922
Type: Neutral
Formula: C11H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1nnc2c1ncnc2OCC
InChI:   InChI=1/C11H15N5O5/c1-2-20-10-6-9(12-4-13-10)16(15-14-6)11-8(19)7(18)5(3-17)21-11/h4-5,7-8,11,17-19H,2-3H2,1H3/t5-,7+,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.271 g/mol  logS: -0.97147  SlogP: -1.673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635615  Sterimol/B1: 2.78743  Sterimol/B2: 3.06076  Sterimol/B3: 4.07752
  Sterimol/B4: 5.54981  Sterimol/L: 16.3743 
 
 Surface and Volume Properties
  Accessible surface: 519.002  Positive charged surface: 371.555  Negative charged surface: 147.447  Volume: 249.375
  Hydrophobic surface: 227.397  Hydrophilic surface: 291.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02446923
NCID-ZINC05187504