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ASINEX-ZINC04506112

 MMsINC code: MMs00345349
Type: Ionized
Formula: C9H11N4O3S-
SMILES:   s1cc(nc1NN=C(C)C)/C(=N/OC)/C(=O)[O-]
InChI:   InChI=1/C9H12N4O3S/c1-5(2)11-12-9-10-6(4-17-9)7(8(14)15)13-16-3/h4H,1-3H3,(H,10,12)(H,14,15)/p-1/b13-7+

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Potential Energy
Epot(MMFF94)=78.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.278 g/mol  logS: -1.96557  SlogP: 0.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440693  Sterimol/B1: 2.51451  Sterimol/B2: 3.99212  Sterimol/B3: 4.20416
  Sterimol/B4: 4.85507  Sterimol/L: 14.9489 
 
 Surface and Volume Properties
  Accessible surface: 492.496  Positive charged surface: 282.355  Negative charged surface: 210.14  Volume: 220.75
  Hydrophobic surface: 332.139  Hydrophilic surface: 160.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00345348
ASINEX-ZINC04506112