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PEAKDALE-ZINC01502713

MMsINC code: MMs02612875

Type: Neutral
Formula: C20H15N3O5
SMILES:   O1c2c(ccc(Oc3nc(OC)cc(OC)n3)c2)C(=CC1=O)c1cccnc1
InChI:   InChI=1/C20H15N3O5/c1-25-17-10-18(26-2)23-20(22-17)27-13-5-6-14-15(12-4-3-7-21-11-12)9-19(24)28-16(14)8-13/h3-11H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.2322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.356 g/mol  logS: -5.30094  SlogP: 2.84909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106387  Sterimol/B1: 2.32376  Sterimol/B2: 2.4883  Sterimol/B3: 5.93956
  Sterimol/B4: 8.00667  Sterimol/L: 17.4409 
 
 Surface and Volume Properties
  Accessible surface: 620.972  Positive charged surface: 431.072  Negative charged surface: 189.9  Volume: 334.375
  Hydrophobic surface: 480.041  Hydrophilic surface: 140.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.