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PUBCHEM-ZINC05836897

 MMsINC code: MMs03408494
Type: Neutral
Formula: C8H9N5O3
SMILES:   OC(=O)C(NC1=NC=NC2=NC=NC12)CO
InChI:   InChI=1/C8H9N5O3/c14-1-4(8(15)16)13-7-5-6(10-2-9-5)11-3-12-7/h2-5,14H,1H2,(H,15,16)(H,9,10,11,12,13)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=46.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.192 g/mol  logS: -1.18766  SlogP: -1.7291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13588  Sterimol/B1: 2.45108  Sterimol/B2: 3.11809  Sterimol/B3: 3.51353
  Sterimol/B4: 6.37494  Sterimol/L: 11.4077 
 
 Surface and Volume Properties
  Accessible surface: 403.064  Positive charged surface: 290.529  Negative charged surface: 112.535  Volume: 183.875
  Hydrophobic surface: 117.708  Hydrophilic surface: 285.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03408495
PUBCHEM-ZINC05836897