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PUBCHEM-ZINC04793252

 MMsINC code: MMs03171898
Type: Neutral
Formula: C10H14N4O2S
SMILES:   S=C(NC(C)C)NNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H14N4O2S/c1-7(2)11-10(17)13-12-8-3-5-9(6-4-8)14(15)16/h3-7,12H,1-2H3,(H2,11,13,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.314 g/mol  logS: -3.6052  SlogP: 1.7942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316793  Sterimol/B1: 2.47711  Sterimol/B2: 2.48831  Sterimol/B3: 4.04492
  Sterimol/B4: 6.29006  Sterimol/L: 15.3963 
 
 Surface and Volume Properties
  Accessible surface: 479.081  Positive charged surface: 225.999  Negative charged surface: 253.082  Volume: 229.25
  Hydrophobic surface: 257.597  Hydrophilic surface: 221.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.