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IBS-ZINC00494460

 MMsINC code: MMs01739252
Type: Neutral
Formula: C12H8N4O2
SMILES:   o1[n+]([O-])c2CCc3nc4c(nc3-c2n1)cccc4
InChI:   InChI=1/C12H8N4O2/c17-16-10-6-5-9-11(12(10)15-18-16)14-8-4-2-1-3-7(8)13-9/h1-4H,5-6H2

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Potential Energy
Epot(MMFF94)=94.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.222 g/mol  logS: -2.54526  SlogP: 1.01674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200086  Sterimol/B1: 2.84275  Sterimol/B2: 3.03203  Sterimol/B3: 3.5959
  Sterimol/B4: 4.91818  Sterimol/L: 13.911 
 
 Surface and Volume Properties
  Accessible surface: 419.769  Positive charged surface: 209.047  Negative charged surface: 210.722  Volume: 205.125
  Hydrophobic surface: 282.378  Hydrophilic surface: 137.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.