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AURORAFEINCHEMIE-ZINC03956687

 MMsINC code: MMs00458432
Type: Neutral
Formula: C11H14N6
SMILES:   [nH]1c2ncnc(NN=C3CCCCC3)c2nc1
InChI:   InChI=1/C11H14N6/c1-2-4-8(5-3-1)16-17-11-9-10(13-6-12-9)14-7-15-11/h6-7H,1-5H2,(H2,12,13,14,15,17)

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Potential Energy
Epot(MMFF94)=56.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.275 g/mol  logS: -2.76757  SlogP: 2.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037169  Sterimol/B1: 2.47814  Sterimol/B2: 3.00544  Sterimol/B3: 3.13051
  Sterimol/B4: 6.82842  Sterimol/L: 13.8333 
 
 Surface and Volume Properties
  Accessible surface: 454.5  Positive charged surface: 356.613  Negative charged surface: 97.8876  Volume: 219.75
  Hydrophobic surface: 309.152  Hydrophilic surface: 145.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.