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ENAMINE-ZINC00246803

 MMsINC code: MMs01227584
Type: Neutral
Formula: C13H11N3O4
SMILES:   Oc1c(O)c(O)ccc1\C=N\NC(=O)c1ncccc1
InChI:   InChI=1/C13H11N3O4/c17-10-5-4-8(11(18)12(10)19)7-15-16-13(20)9-3-1-2-6-14-9/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)=103.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.248 g/mol  logS: -1.34708  SlogP: 0.9623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00367276  Sterimol/B1: 2.12265  Sterimol/B2: 2.30498  Sterimol/B3: 3.12769
  Sterimol/B4: 5.13944  Sterimol/L: 17.0263 
 
 Surface and Volume Properties
  Accessible surface: 499.802  Positive charged surface: 324.019  Negative charged surface: 175.783  Volume: 240.5
  Hydrophobic surface: 284.302  Hydrophilic surface: 215.5
 
 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.