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ASINEX-ZINC00356436

 MMsINC code: MMs00123622
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)=44.9405 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: 0.0981948  Sterimol/B1: 2.92144  Sterimol/B2: 3.33949  Sterimol/B3: 4.3014
  Sterimol/B4: 5.23608  Sterimol/L: 12.355 
 
 Surface and Volume Properties
  Accessible surface: 404.205  Positive charged surface: 295.099  Negative charged surface: 109.106  Volume: 192.125
  Hydrophobic surface: 193.392  Hydrophilic surface: 210.813
 
 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


MMs00123623
ASINEX-ZINC00356436