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NCID-ZINC05104502

 MMsINC code: MMs02440824
Type: Neutral
Formula: C14H18N6O6
SMILES:   O1C(C(=O)NCC(OCC)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H18N6O6/c1-2-25-6(21)3-16-13(24)10-8(22)9(23)14(26-10)20-5-19-7-11(15)17-4-18-12(7)20/h4-5,8-10,14,22-23H,2-3H2,1H3,(H,16,24)(H2,15,17,18)/t8-,9-,10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.334 g/mol  logS: -2.07317  SlogP: -2.1975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252957  Sterimol/B1: 3.22712  Sterimol/B2: 3.38586  Sterimol/B3: 3.65357
  Sterimol/B4: 4.9337  Sterimol/L: 20.8895 
 
 Surface and Volume Properties
  Accessible surface: 608.139  Positive charged surface: 451.099  Negative charged surface: 157.041  Volume: 310.625
  Hydrophobic surface: 258.353  Hydrophilic surface: 349.786
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02440825
NCID-ZINC05104502