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MAYBRIDGE-ZINC00952703

 MMsINC code: MMs02147712
Type: Neutral
Formula: C15H22N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1N1CCCCC1
InChI:   InChI=1/C15H22N6O4/c16-12-9-13(18-7-17-12)21(14-11(24)10(23)8(6-22)25-14)15(19-9)20-4-2-1-3-5-20/h7-8,10-11,14,22-24H,1-6H2,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.379 g/mol  logS: -2.24598  SlogP: -0.8942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151124  Sterimol/B1: 3.62254  Sterimol/B2: 4.008  Sterimol/B3: 4.12742
  Sterimol/B4: 8.86657  Sterimol/L: 13.788 
 
 Surface and Volume Properties
  Accessible surface: 579.348  Positive charged surface: 477.583  Negative charged surface: 101.765  Volume: 312.625
  Hydrophobic surface: 290.477  Hydrophilic surface: 288.871
 
 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


MMs02147713
MAYBRIDGE-ZINC00952703