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NANOSIN-ZINC00246793

 MMsINC code: MMs02191447
Type: Neutral
Formula: C13H11N3O4
SMILES:   Oc1c(O)c(O)ccc1\C=N\NC(=O)c1ccncc1
InChI:   InChI=1/C13H11N3O4/c17-10-2-1-9(11(18)12(10)19)7-15-16-13(20)8-3-5-14-6-4-8/h1-7,17-19H,(H,16,20)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.248 g/mol  logS: -1.19416  SlogP: 0.9623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00292347  Sterimol/B1: 2.25905  Sterimol/B2: 2.2817  Sterimol/B3: 2.5153
  Sterimol/B4: 5.73274  Sterimol/L: 16.4057 
 
 Surface and Volume Properties
  Accessible surface: 488.8  Positive charged surface: 327.345  Negative charged surface: 161.455  Volume: 240
  Hydrophobic surface: 278.918  Hydrophilic surface: 209.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.