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PUBCHEM-ZINC06491502

 MMsINC code: MMs03765119
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+/m1/s1

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Potential Energy
Epot(MMFF94)=39.4173 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: 0.0828919  Sterimol/B1: 2.75007  Sterimol/B2: 3.44319  Sterimol/B3: 3.91659
  Sterimol/B4: 5.09848  Sterimol/L: 11.3952 
 
 Surface and Volume Properties
  Accessible surface: 385.265  Positive charged surface: 241.352  Negative charged surface: 143.914  Volume: 176.75
  Hydrophobic surface: 134.626  Hydrophilic surface: 250.639
 
 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:


MMs03765118
PUBCHEM-ZINC06491502