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CHEMBLOCK-ZINC00069901

 MMsINC code: MMs00493648
Type: Neutral
Formula: C11H10N4S
SMILES:   s1c2c(ncnc2N)c2c1nc(cc2C)C
InChI:   InChI=1/C11H10N4S/c1-5-3-6(2)15-11-7(5)8-9(16-11)10(12)14-4-13-8/h3-4H,1-2H3,(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.295 g/mol  logS: -3.92946  SlogP: 2.43854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013476  Sterimol/B1: 2.00609  Sterimol/B2: 2.5118  Sterimol/B3: 2.52051
  Sterimol/B4: 6.91581  Sterimol/L: 12.8033 
 
 Surface and Volume Properties
  Accessible surface: 420.834  Positive charged surface: 269.767  Negative charged surface: 145.506  Volume: 210
  Hydrophobic surface: 269.045  Hydrophilic surface: 151.789
 
 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.