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ASINEX-ZINC00356435

 MMsINC code: MMs00123620
Type: Neutral
Formula: C8H12N4O4
SMILES:   O=C1N(C2N(CC(O)=O)C(=O)NC2N1C)C
InChI:   InChI=1/C8H12N4O4/c1-10-5-6(11(2)8(10)16)12(3-4(13)14)7(15)9-5/h5-6H,3H2,1-2H3,(H,9,15)(H,13,14)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.675524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: 0.64487  SlogP: -1.2544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173053  Sterimol/B1: 2.61202  Sterimol/B2: 3.83963  Sterimol/B3: 4.27556
  Sterimol/B4: 5.04297  Sterimol/L: 11.426 
 
 Surface and Volume Properties
  Accessible surface: 390.358  Positive charged surface: 294.591  Negative charged surface: 95.7673  Volume: 191
  Hydrophobic surface: 194.673  Hydrophilic surface: 195.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00123621
ASINEX-ZINC00356435