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ENAMINE-ZINC03574420

 MMsINC code: MMs01515245
Type: Neutral
Formula: C16H13N3O4
SMILES:   Oc1c(\C=N\N2C(=O)c3c(cccc3)C2=O)c(cnc1C)CO
InChI:   InChI=1/C16H13N3O4/c1-9-14(21)13(10(8-20)6-17-9)7-18-19-15(22)11-4-2-3-5-12(11)16(19)23/h2-7,20-21H,8H2,1H3/b18-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.297 g/mol  logS: -2.40619  SlogP: 1.48442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00707318  Sterimol/B1: 2.19802  Sterimol/B2: 2.42203  Sterimol/B3: 2.51542
  Sterimol/B4: 8.45234  Sterimol/L: 15.7327 
 
 Surface and Volume Properties
  Accessible surface: 527.997  Positive charged surface: 340.693  Negative charged surface: 187.304  Volume: 275.625
  Hydrophobic surface: 342.103  Hydrophilic surface: 185.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.