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PUBCHEM-ZINC03872018

 MMsINC code: MMs03080903
Type: Neutral
Formula: C16H23N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC3CCCCC3)c2nc1
InChI:   InChI=1/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12+,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.391 g/mol  logS: -2.5094  SlogP: 0.2779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473518  Sterimol/B1: 2.097  Sterimol/B2: 2.38523  Sterimol/B3: 5.23722
  Sterimol/B4: 5.9731  Sterimol/L: 18.2539 
 
 Surface and Volume Properties
  Accessible surface: 601.598  Positive charged surface: 493.095  Negative charged surface: 108.503  Volume: 318
  Hydrophobic surface: 378.853  Hydrophilic surface: 222.745
 
 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


MMs03080904
PUBCHEM-ZINC03872018