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IBS-ZINC05217796

 MMsINC code: MMs01932242
Type: Neutral
Formula: C12H20N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NC)N1CC(CC(C1)C)C
InChI:   InChI=1/C12H20N6O2/c1-7-4-8(2)6-17(5-7)11-9(18(19)20)10(13)15-12(14-3)16-11/h7-8H,4-6H2,1-3H3,(H3,13,14,15,16)/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.332 g/mol  logS: -2.90467  SlogP: 1.491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162641  Sterimol/B1: 2.48899  Sterimol/B2: 2.85405  Sterimol/B3: 5.8789
  Sterimol/B4: 6.88403  Sterimol/L: 12.8115 
 
 Surface and Volume Properties
  Accessible surface: 501.301  Positive charged surface: 378.55  Negative charged surface: 122.751  Volume: 262.875
  Hydrophobic surface: 282.171  Hydrophilic surface: 219.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.