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IBS-ZINC02277371

 MMsINC code: MMs01822130
Type: Neutral
Formula: C9H12N4O3S
SMILES:   s1cc(nc1NNC(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/h4,11H,1H2,2-3H3,(H,10,12)(H,14,15)/b13-7-

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Potential Energy
Epot(MMFF94)=78.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.286 g/mol  logS: -1.41879  SlogP: 1.0283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00603529  Sterimol/B1: 2.37497  Sterimol/B2: 2.37514  Sterimol/B3: 3.40149
  Sterimol/B4: 5.35162  Sterimol/L: 16.7109 
 
 Surface and Volume Properties
  Accessible surface: 489.561  Positive charged surface: 301.349  Negative charged surface: 188.211  Volume: 223.75
  Hydrophobic surface: 299.873  Hydrophilic surface: 189.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01822131
IBS-ZINC02277371