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ASINEX-ZINC02476529

 MMsINC code: MMs00272501
Type: Neutral
Formula: C8H11N3O5
SMILES:   O=C1NC(=O)NC(C(O)=O)=C1CNCCO
InChI:   InChI=1/C8H11N3O5/c12-2-1-9-3-4-5(7(14)15)10-8(16)11-6(4)13/h9,12H,1-3H2,(H,14,15)(H2,10,11,13,16)

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Potential Energy
Epot(MMFF94)=-0.600756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.192 g/mol  logS: -0.28168  SlogP: -2.2536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100375  Sterimol/B1: 2.84801  Sterimol/B2: 3.53113  Sterimol/B3: 4.61508
  Sterimol/B4: 4.97233  Sterimol/L: 12.4774 
 
 Surface and Volume Properties
  Accessible surface: 408.751  Positive charged surface: 286.593  Negative charged surface: 122.158  Volume: 188.125
  Hydrophobic surface: 118.441  Hydrophilic surface: 290.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.