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MAYBRIDGE-ZINC04394729

 MMsINC code: MMs02174748
Type: Neutral
Formula: C11H11N5O2S
SMILES:   S=C(N)\C(=C(/NNc1ccc([N+](=O)[O-])cc1)\C)\C#N
InChI:   InChI=1/C11H11N5O2S/c1-7(10(6-12)11(13)19)14-15-8-2-4-9(5-3-8)16(17)18/h2-5,14-15H,1H3,(H2,13,19)/b10-7+

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Potential Energy
Epot(MMFF94)=90.2145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.308 g/mol  logS: -3.78493  SlogP: 1.59498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233922  Sterimol/B1: 2.42502  Sterimol/B2: 3.18449  Sterimol/B3: 3.93563
  Sterimol/B4: 6.81245  Sterimol/L: 15.8038 
 
 Surface and Volume Properties
  Accessible surface: 499.323  Positive charged surface: 200.263  Negative charged surface: 299.06  Volume: 240.375
  Hydrophobic surface: 211.091  Hydrophilic surface: 288.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.