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CHEMBLOCK-ZINC00063644

 MMsINC code: MMs00492930
Type: Neutral
Formula: C12H10N4OS
SMILES:   s1c2c(nc1NC(=O)Cn1ccnc1)cccc2
InChI:   InChI=1/C12H10N4OS/c17-11(7-16-6-5-13-8-16)15-12-14-9-3-1-2-4-10(9)18-12/h1-6,8H,7H2,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=39.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.305 g/mol  logS: -3.16639  SlogP: 2.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338128  Sterimol/B1: 3.41969  Sterimol/B2: 3.43939  Sterimol/B3: 3.7847
  Sterimol/B4: 4.36515  Sterimol/L: 15.5061 
 
 Surface and Volume Properties
  Accessible surface: 474.064  Positive charged surface: 301.004  Negative charged surface: 173.06  Volume: 231.25
  Hydrophobic surface: 360.254  Hydrophilic surface: 113.81
 
 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.