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PUBCHEM-ZINC05389851

 MMsINC code: MMs03255589
Type: Neutral
Formula: C17H20N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NCc1ccccc1
InChI:   InChI=1/C17H20N6O4/c18-14-11-15(21-8-20-14)23(16-13(26)12(25)10(7-24)27-16)17(22-11)19-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,24-26H,6-7H2,(H,19,22)(H2,18,20,21)/t10-,12+,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.385 g/mol  logS: -3.12878  SlogP: -0.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115513  Sterimol/B1: 3.17149  Sterimol/B2: 4.07597  Sterimol/B3: 4.3107
  Sterimol/B4: 9.11145  Sterimol/L: 14.7745 
 
 Surface and Volume Properties
  Accessible surface: 628.409  Positive charged surface: 462.814  Negative charged surface: 165.595  Volume: 331.625
  Hydrophobic surface: 341.139  Hydrophilic surface: 287.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.