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PUBCHEM-ZINC04773851

 MMsINC code: MMs03169131
Type: Neutral
Formula: C10H14N6O3
SMILES:   O1C(CN)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.261 g/mol  logS: -0.85658  SlogP: -1.9181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771774  Sterimol/B1: 2.66219  Sterimol/B2: 2.72257  Sterimol/B3: 4.03318
  Sterimol/B4: 5.56192  Sterimol/L: 13.0903 
 
 Surface and Volume Properties
  Accessible surface: 451.615  Positive charged surface: 363.411  Negative charged surface: 88.2046  Volume: 226.5
  Hydrophobic surface: 145.554  Hydrophilic surface: 306.061
 
 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


MMs03169132
PUBCHEM-ZINC04773851