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CHEMBRIDGE-ZINC00439792

 MMsINC code: MMs00615732
Type: Neutral
Formula: C15H12N4OS
SMILES:   Sc1nnc(n1\N=C\c1cc(O)ccc1)-c1ccccc1
InChI:   InChI=1/C15H12N4OS/c20-13-8-4-5-11(9-13)10-16-19-14(17-18-15(19)21)12-6-2-1-3-7-12/h1-10,20H,(H,18,21)/b16-10+

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Potential Energy
Epot(MMFF94)=93.0683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.354 g/mol  logS: -5.82796  SlogP: 2.8216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1241  Sterimol/B1: 2.54664  Sterimol/B2: 3.70791  Sterimol/B3: 4.00665
  Sterimol/B4: 9.67745  Sterimol/L: 13.4353 
 
 Surface and Volume Properties
  Accessible surface: 529.879  Positive charged surface: 261.688  Negative charged surface: 268.192  Volume: 272.5
  Hydrophobic surface: 365.947  Hydrophilic surface: 163.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.