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PUBCHEM-ZINC06119253

 MMsINC code: MMs03548215
Type: Neutral
Formula: C15H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC3CCCC3)c2nc1
InChI:   InChI=1/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.364 g/mol  logS: -1.99418  SlogP: -0.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575899  Sterimol/B1: 2.45111  Sterimol/B2: 2.51568  Sterimol/B3: 4.50646
  Sterimol/B4: 7.14179  Sterimol/L: 16.542 
 
 Surface and Volume Properties
  Accessible surface: 576.658  Positive charged surface: 462.477  Negative charged surface: 114.18  Volume: 301.75
  Hydrophobic surface: 348.612  Hydrophilic surface: 228.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03548216
PUBCHEM-ZINC06119253