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ASINEX-ZINC00225160

 MMsINC code: MMs00094186
Type: Neutral
Formula: C9H9N3O3
SMILES:   o1nc2cc(ccc2n1)CC(N)C(O)=O
InChI:   InChI=1/C9H9N3O3/c10-6(9(13)14)3-5-1-2-7-8(4-5)12-15-11-7/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=84.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.189 g/mol  logS: -1.56176  SlogP: 0.17717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769279  Sterimol/B1: 2.48842  Sterimol/B2: 2.6522  Sterimol/B3: 3.69626
  Sterimol/B4: 4.99912  Sterimol/L: 12.3443 
 
 Surface and Volume Properties
  Accessible surface: 379.716  Positive charged surface: 216.068  Negative charged surface: 163.648  Volume: 175.375
  Hydrophobic surface: 140.441  Hydrophilic surface: 239.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.