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PUBCHEM-ZINC06486921

 MMsINC code: MMs03761740
Type: Ionized
Formula: C8H8N5O2-
SMILES:   O=C([O-])C(NC1=NC=NC2=NC=NC12)C
InChI:   InChI=1/C8H9N5O2/c1-4(8(14)15)13-7-5-6(10-2-9-5)11-3-12-7/h2-5H,1H3,(H,14,15)(H,9,10,11,12,13)/p-1/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=39.2798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.185 g/mol  logS: -1.97786  SlogP: -2.0362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144938  Sterimol/B1: 2.13096  Sterimol/B2: 4.24806  Sterimol/B3: 4.4302
  Sterimol/B4: 4.59145  Sterimol/L: 11.4868 
 
 Surface and Volume Properties
  Accessible surface: 383.966  Positive charged surface: 240.354  Negative charged surface: 143.612  Volume: 176.75
  Hydrophobic surface: 134.52  Hydrophilic surface: 249.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03761739
PUBCHEM-ZINC06486921