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NCID-ZINC06040251

 MMsINC code: MMs02518506
Type: Neutral
Formula: C15H24N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCN(C)C)c2nc1
InChI:   InChI=1/C15H24N6O4/c1-20(2)5-3-4-16-13-10-14(18-7-17-13)21(8-19-10)15-12(24)11(23)9(6-22)25-15/h7-9,11-12,15,22-24H,3-6H2,1-2H3,(H,16,17,18)/t9-,11+,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.395 g/mol  logS: -1.13792  SlogP: -1.1031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361974  Sterimol/B1: 2.65528  Sterimol/B2: 2.93365  Sterimol/B3: 4.17511
  Sterimol/B4: 7.30311  Sterimol/L: 19.0056 
 
 Surface and Volume Properties
  Accessible surface: 616.298  Positive charged surface: 529.348  Negative charged surface: 86.9499  Volume: 326.125
  Hydrophobic surface: 372.449  Hydrophilic surface: 243.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02518507
NCID-ZINC06040251