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PUBCHEM-ZINC05599627

 MMsINC code: MMs03319625
Type: Neutral
Formula: C14H19N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(\N=C\N(C)C)c2cc1
InChI:   InChI=1/C14H19N5O4/c1-18(2)7-17-12-8-3-4-19(13(8)16-6-15-12)14-11(22)10(21)9(5-20)23-14/h3-4,6-7,9-11,14,20-22H,5H2,1-2H3/b17-7+/t9-,10+,11+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.337 g/mol  logS: -1.67171  SlogP: -0.6403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348382  Sterimol/B1: 2.608  Sterimol/B2: 3.16535  Sterimol/B3: 3.4674
  Sterimol/B4: 7.293  Sterimol/L: 16.55 
 
 Surface and Volume Properties
  Accessible surface: 562.119  Positive charged surface: 447.967  Negative charged surface: 109.39  Volume: 288.75
  Hydrophobic surface: 325.306  Hydrophilic surface: 236.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03319626
PUBCHEM-ZINC05599627