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ASINEX-ZINC04186717

 MMsINC code: MMs00316097
Type: Neutral
Formula: C9H18N6O3
SMILES:   O=C1N(C)C(NC(=O)NC)C(NC(=O)NC)N1C
InChI:   InChI=1/C9H18N6O3/c1-10-7(16)12-5-6(13-8(17)11-2)15(4)9(18)14(5)3/h5-6H,1-4H3,(H2,10,12,16)(H2,11,13,17)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-61.3979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.282 g/mol  logS: 0.66977  SlogP: -1.5062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115898  Sterimol/B1: 2.32843  Sterimol/B2: 3.03545  Sterimol/B3: 3.55113
  Sterimol/B4: 8.19772  Sterimol/L: 13.0962 
 
 Surface and Volume Properties
  Accessible surface: 501.534  Positive charged surface: 431.87  Negative charged surface: 69.663  Volume: 237.125
  Hydrophobic surface: 332.953  Hydrophilic surface: 168.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.