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IBS-ZINC00552352

 MMsINC code: MMs01754482
Type: Neutral
Formula: C14H11N5OS
SMILES:   Sc1nnc(n1\N=C\c1ccccc1O)-c1ccncc1
InChI:   InChI=1/C14H11N5OS/c20-12-4-2-1-3-11(12)9-16-19-13(17-18-14(19)21)10-5-7-15-8-6-10/h1-9,20H,(H,18,21)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.342 g/mol  logS: -4.56982  SlogP: 2.2166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119825  Sterimol/B1: 2.72599  Sterimol/B2: 4.23229  Sterimol/B3: 4.98029
  Sterimol/B4: 7.26029  Sterimol/L: 13.6209 
 
 Surface and Volume Properties
  Accessible surface: 510.789  Positive charged surface: 286.776  Negative charged surface: 224.013  Volume: 267.25
  Hydrophobic surface: 351.331  Hydrophilic surface: 159.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.