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OTAVA-ZINC00064985

 MMsINC code: MMs02553669
Type: Neutral
Formula: C7H7N3OS
SMILES:   s1cc(nc1NC(=O)CC#N)C
InChI:   InChI=1/C7H7N3OS/c1-5-4-12-7(9-5)10-6(11)2-3-8/h4H,2H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.219 g/mol  logS: -1.63102  SlogP: 1.3037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168848  Sterimol/B1: 2.37582  Sterimol/B2: 2.44605  Sterimol/B3: 2.51214
  Sterimol/B4: 4.37517  Sterimol/L: 13.3021 
 
 Surface and Volume Properties
  Accessible surface: 374.171  Positive charged surface: 210.978  Negative charged surface: 163.192  Volume: 160.375
  Hydrophobic surface: 217.329  Hydrophilic surface: 156.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.