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ASINEX-ZINC05002474

 MMsINC code: MMs00431838
Type: Neutral
Formula: C8H11N3O4
SMILES:   O=C1NC(=NC(=O)C1)NCCCC(O)=O
InChI:   InChI=1/C8H11N3O4/c12-5-4-6(13)11-8(10-5)9-3-1-2-7(14)15/h1-4H2,(H,14,15)(H2,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-41.3424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.58401  SlogP: -1.1567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206888  Sterimol/B1: 2.37468  Sterimol/B2: 2.37547  Sterimol/B3: 3.91689
  Sterimol/B4: 4.0775  Sterimol/L: 14.3421 
 
 Surface and Volume Properties
  Accessible surface: 411.147  Positive charged surface: 263.004  Negative charged surface: 148.143  Volume: 181.75
  Hydrophobic surface: 146.246  Hydrophilic surface: 264.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00431839
ASINEX-ZINC05002474