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PUBCHEM-ZINC06491503

 MMsINC code: MMs03765121
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)=39.28 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: 0.144933  Sterimol/B1: 2.13113  Sterimol/B2: 4.25036  Sterimol/B3: 4.42976
  Sterimol/B4: 4.58924  Sterimol/L: 11.4856 
 
 Surface and Volume Properties
  Accessible surface: 381.285  Positive charged surface: 238.268  Negative charged surface: 143.017  Volume: 176.75
  Hydrophobic surface: 133.959  Hydrophilic surface: 247.326
 
 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:


MMs03765120
PUBCHEM-ZINC06491503