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PUBCHEM-ZINC05163044

 MMsINC code: MMs03218591
Type: Neutral
Formula: C8H9N5O3
SMILES:   OC(Cn1c2ncnc(N)c2nc1)C(O)=O
InChI:   InChI=1/C8H9N5O3/c9-6-5-7(11-2-10-6)13(3-12-5)1-4(14)8(15)16/h2-4,14H,1H2,(H,15,16)(H2,9,10,11)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.192 g/mol  logS: -1.19139  SlogP: -0.8796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432604  Sterimol/B1: 2.5315  Sterimol/B2: 2.55435  Sterimol/B3: 3.23271
  Sterimol/B4: 6.3935  Sterimol/L: 13.3123 
 
 Surface and Volume Properties
  Accessible surface: 398.008  Positive charged surface: 290.114  Negative charged surface: 107.894  Volume: 184.125
  Hydrophobic surface: 119.578  Hydrophilic surface: 278.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03218592
PUBCHEM-ZINC05163044