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PUBCHEM-ZINC05886075

 MMsINC code: MMs03429042
Type: Neutral
Formula: C14H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC=NC(=O)c2nc1N1CCCC1
InChI:   InChI=1/C14H19N5O5/c20-5-7-9(21)10(22)13(24-7)19-11-8(12(23)16-6-15-11)17-14(19)18-3-1-2-4-18/h6-7,9-10,13,20-22H,1-5H2,(H,15,16,23)/t7-,9-,10+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.336 g/mol  logS: -1.69626  SlogP: -1.2157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114034  Sterimol/B1: 3.22219  Sterimol/B2: 3.28914  Sterimol/B3: 4.05716
  Sterimol/B4: 8.22947  Sterimol/L: 13.9408 
 
 Surface and Volume Properties
  Accessible surface: 525.849  Positive charged surface: 385.765  Negative charged surface: 140.085  Volume: 289.75
  Hydrophobic surface: 257.754  Hydrophilic surface: 268.095
 
 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


MMs03429043
PUBCHEM-ZINC05886075