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ASINEX-ZINC04601425

 MMsINC code: MMs00355276
Type: Neutral
Formula: C9H18N6O3
SMILES:   O=C1NC(NC(=O)N(C)C)C(N1)NC(=O)N(C)C
InChI:   InChI=1/C9H18N6O3/c1-14(2)8(17)12-5-6(11-7(16)10-5)13-9(18)15(3)4/h5-6H,1-4H3,(H,12,17)(H,13,18)(H2,10,11,16)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-44.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.282 g/mol  logS: 0.66977  SlogP: -1.5062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13226  Sterimol/B1: 2.49857  Sterimol/B2: 2.64991  Sterimol/B3: 4.3276
  Sterimol/B4: 8.12169  Sterimol/L: 13.567 
 
 Surface and Volume Properties
  Accessible surface: 504.368  Positive charged surface: 416.67  Negative charged surface: 87.6988  Volume: 236.625
  Hydrophobic surface: 313.235  Hydrophilic surface: 191.133
 
 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.