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ASINEX-ZINC02143030

 MMsINC code: MMs00264225
Type: Neutral
Formula: C10H9N3O3
SMILES:   o1nc(nc1CCC(O)=O)-c1ncccc1
InChI:   InChI=1/C10H9N3O3/c14-9(15)5-4-8-12-10(13-16-8)7-3-1-2-6-11-7/h1-3,6H,4-5H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=46.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.2 g/mol  logS: -1.80718  SlogP: 1.14877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340786  Sterimol/B1: 2.59106  Sterimol/B2: 3.20758  Sterimol/B3: 3.37225
  Sterimol/B4: 4.71346  Sterimol/L: 15.1586 
 
 Surface and Volume Properties
  Accessible surface: 433.327  Positive charged surface: 261.797  Negative charged surface: 171.53  Volume: 191.375
  Hydrophobic surface: 260.241  Hydrophilic surface: 173.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00264226
ASINEX-ZINC02143030