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ENAMINE-ZINC03265756

 MMsINC code: MMs01339537
Type: Tautomer
Formula: C18H13N3O3
SMILES:   O1c2c(C=C(C(=O)NCc3[nH]c4c(n3)cccc4)C1=O)cccc2
InChI:   InChI=1/C18H13N3O3/c22-17(12-9-11-5-1-4-8-15(11)24-18(12)23)19-10-16-20-13-6-2-3-7-14(13)21-16/h1-9H,10H2,(H,19,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.32 g/mol  logS: -4.97258  SlogP: 2.4481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360265  Sterimol/B1: 3.67803  Sterimol/B2: 4.1365  Sterimol/B3: 4.37063
  Sterimol/B4: 4.7342  Sterimol/L: 18.1469 
 
 Surface and Volume Properties
  Accessible surface: 565.327  Positive charged surface: 312.109  Negative charged surface: 253.218  Volume: 290.125
  Hydrophobic surface: 416.785  Hydrophilic surface: 148.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01339536
ENAMINE-ZINC03265756