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ASINEX-ZINC00410741

 MMsINC code: MMs00128580
Type: Neutral
Formula: C12H8N4OS
SMILES:   s1ccnc1NC(=O)c1cc2nccnc2cc1
InChI:   InChI=1/C12H8N4OS/c17-11(16-12-15-5-6-18-12)8-1-2-9-10(7-8)14-4-3-13-9/h1-7H,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=73.1133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.289 g/mol  logS: -2.12544  SlogP: 2.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.17584e-07  Sterimol/B1: 2.17992  Sterimol/B2: 2.19008  Sterimol/B3: 2.92424
  Sterimol/B4: 4.98502  Sterimol/L: 15.7457 
 
 Surface and Volume Properties
  Accessible surface: 440.772  Positive charged surface: 272.941  Negative charged surface: 167.831  Volume: 222.625
  Hydrophobic surface: 330.472  Hydrophilic surface: 110.3
 
 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.