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ASINEX-ZINC00487880

 MMsINC code: MMs00137107
Type: Neutral
Formula: C7H9N3O3
SMILES:   O=C1NC(=NC(C)=C1CC(O)=O)N
InChI:   InChI=1/C7H9N3O3/c1-3-4(2-5(11)12)6(13)10-7(8)9-3/h2H2,1H3,(H,11,12)(H3,8,9,10,13)

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Potential Energy
Epot(MMFF94)=-24.8465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -0.80732  SlogP: -0.8204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969768  Sterimol/B1: 2.18375  Sterimol/B2: 2.86173  Sterimol/B3: 3.41742
  Sterimol/B4: 6.45085  Sterimol/L: 11.2691 
 
 Surface and Volume Properties
  Accessible surface: 354.982  Positive charged surface: 232.767  Negative charged surface: 122.215  Volume: 156.5
  Hydrophobic surface: 108.855  Hydrophilic surface: 246.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00137108
ASINEX-ZINC00487880