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PUBCHEM-ZINC05486509

 MMsINC code: MMs03283255
Type: Neutral
Formula: C16H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1-c1ccccc1
InChI:   InChI=1/C16H17N5O4/c17-13-10-15(19-7-18-13)21(14(20-10)8-4-2-1-3-5-8)16-12(24)11(23)9(6-22)25-16/h1-5,7,9,11-12,16,22-24H,6H2,(H2,17,18,19)/t9-,11+,12+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -3.64834  SlogP: -0.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951832  Sterimol/B1: 3.03639  Sterimol/B2: 3.75606  Sterimol/B3: 4.08887
  Sterimol/B4: 8.15623  Sterimol/L: 14.1133 
 
 Surface and Volume Properties
  Accessible surface: 534.608  Positive charged surface: 382.291  Negative charged surface: 152.318  Volume: 300.125
  Hydrophobic surface: 272.313  Hydrophilic surface: 262.295
 
 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


MMs03283256
PUBCHEM-ZINC05486509