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ASINEX-ZINC00281025

 MMsINC code: MMs00107206
Type: Neutral
Formula: C9H11N5O2S
SMILES:   S(C(CC)C(O)=O)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C9H11N5O2S/c1-2-4(8(15)16)17-9-13-5-6(10)11-3-12-7(5)14-9/h3-4H,2H2,1H3,(H,15,16)(H3,10,11,12,13,14)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=22.9859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.286 g/mol  logS: -3.65204  SlogP: 0.8904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792654  Sterimol/B1: 2.43606  Sterimol/B2: 3.28211  Sterimol/B3: 4.97824
  Sterimol/B4: 5.47318  Sterimol/L: 13.8181 
 
 Surface and Volume Properties
  Accessible surface: 443.616  Positive charged surface: 305.176  Negative charged surface: 138.44  Volume: 212.25
  Hydrophobic surface: 141.328  Hydrophilic surface: 302.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00107207
ASINEX-ZINC00281025