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PUBCHEM-ZINC04533532

 MMsINC code: MMs03130728
Type: Neutral
Formula: C10H13N5O5
SMILES:   O1C(CO)C(O)CC1N1C=2N=C(NC(=O)C=2NC1=O)N
InChI:   InChI=1/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: -1.05966  SlogP: -2.9066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872934  Sterimol/B1: 3.48288  Sterimol/B2: 3.53823  Sterimol/B3: 3.59102
  Sterimol/B4: 6.77034  Sterimol/L: 12.1951 
 
 Surface and Volume Properties
  Accessible surface: 458.958  Positive charged surface: 340.18  Negative charged surface: 118.778  Volume: 228.375
  Hydrophobic surface: 130.595  Hydrophilic surface: 328.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.