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ACROSORGANICS-ZINC03861520

 MMsINC code: MMs00015981
Type: Neutral
Formula: C12H10N4O2
SMILES:   O=[N+]([O-])c1ccc(N=Nc2ccc(N)cc2)cc1
InChI:   InChI=1/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2/b15-14+

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Potential Energy
Epot(MMFF94)=75.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -3.78879  SlogP: 3.5924  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.46841e-07  Sterimol/B1: 2.09795  Sterimol/B2: 2.10179  Sterimol/B3: 2.68262
  Sterimol/B4: 5.1276  Sterimol/L: 16.3357 
 
 Surface and Volume Properties
  Accessible surface: 462.629  Positive charged surface: 226.815  Negative charged surface: 235.815  Volume: 220.125
  Hydrophobic surface: 318.341  Hydrophilic surface: 144.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.