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IFLAB-ZINC01789258

 MMsINC code: MMs01986341
Type: Neutral
Formula: C10H11N3O2S
SMILES:   S\C(=N\N=C/c1ccccc1C(O)=O)\NC
InChI:   InChI=1/C10H11N3O2S/c1-11-10(16)13-12-6-7-4-2-3-5-8(7)9(14)15/h2-6H,1H3,(H,14,15)(H2,11,13,16)/b12-6-

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Potential Energy
Epot(MMFF94)=66.8948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.283 g/mol  logS: -2.87884  SlogP: 1.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183269  Sterimol/B1: 2.33715  Sterimol/B2: 2.93423  Sterimol/B3: 4.32625
  Sterimol/B4: 4.75099  Sterimol/L: 13.4329 
 
 Surface and Volume Properties
  Accessible surface: 441.665  Positive charged surface: 285.859  Negative charged surface: 155.806  Volume: 210.5
  Hydrophobic surface: 246.346  Hydrophilic surface: 195.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01986342
IFLAB-ZINC01789258