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PUBCHEM-ZINC05836823

 MMsINC code: MMs03408453
Type: Ionized
Formula: C7H6N5O2-
SMILES:   O=C([O-])CNC1=NC=NC2=NC=NC12
InChI:   InChI=1/C7H7N5O2/c13-4(14)1-8-6-5-7(10-2-9-5)12-3-11-6/h2-3,5H,1H2,(H,13,14)(H,8,9,10,11,12)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.158 g/mol  logS: -1.65065  SlogP: -2.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064882  Sterimol/B1: 2.30955  Sterimol/B2: 2.43276  Sterimol/B3: 3.67904
  Sterimol/B4: 6.64421  Sterimol/L: 11.5541 
 
 Surface and Volume Properties
  Accessible surface: 360.258  Positive charged surface: 226.219  Negative charged surface: 134.039  Volume: 158
  Hydrophobic surface: 111.7  Hydrophilic surface: 248.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs03408452
PUBCHEM-ZINC05836823