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SPECS-ZINC04656809

 MMsINC code: MMs03941533
Type: Neutral
Formula: C15H11N3O4
SMILES:   Oc1cc(O)ccc1C(=O)N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C15H11N3O4/c19-8-5-6-10(12(20)7-8)14(21)18-17-13-9-3-1-2-4-11(9)16-15(13)22/h1-7,19-20H,(H,18,21)(H,16,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.27 g/mol  logS: -3.46398  SlogP: 1.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00716362  Sterimol/B1: 2.14782  Sterimol/B2: 2.41697  Sterimol/B3: 2.52368
  Sterimol/B4: 7.51749  Sterimol/L: 14.747 
 
 Surface and Volume Properties
  Accessible surface: 504.514  Positive charged surface: 270.171  Negative charged surface: 234.343  Volume: 256.25
  Hydrophobic surface: 264.079  Hydrophilic surface: 240.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.