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PUBCHEM-ZINC05163021

 MMsINC code: MMs03218561
Type: Neutral
Formula: C10H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1N1c2ncnc(N)c2NC1=O
InChI:   InChI=1/C10H13N5O5/c11-7-4-8(13-2-12-7)15(10(19)14-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,14,19)(H2,11,12,13)/t3-,5-,6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: -0.31141  SlogP: -2.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103272  Sterimol/B1: 2.20938  Sterimol/B2: 2.37957  Sterimol/B3: 4.88656
  Sterimol/B4: 5.81618  Sterimol/L: 13.7282 
 
 Surface and Volume Properties
  Accessible surface: 463.472  Positive charged surface: 346.809  Negative charged surface: 116.664  Volume: 229.125
  Hydrophobic surface: 116.024  Hydrophilic surface: 347.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03218562
PUBCHEM-ZINC05163021