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PEAKDALE-ZINC01495666

 MMsINC code: MMs02609536
Type: Neutral
Formula: C14H12N4O4
SMILES:   o1cnnc1-c1ccccc1Oc1nc(OC)cc(OC)n1
InChI:   InChI=1/C14H12N4O4/c1-19-11-7-12(20-2)17-14(16-11)22-10-6-4-3-5-9(10)13-18-15-8-21-13/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.274 g/mol  logS: -5.3625  SlogP: 2.3361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271707  Sterimol/B1: 2.21736  Sterimol/B2: 2.25364  Sterimol/B3: 6.15736
  Sterimol/B4: 8.73266  Sterimol/L: 13.8958 
 
 Surface and Volume Properties
  Accessible surface: 507.278  Positive charged surface: 360.586  Negative charged surface: 146.691  Volume: 264.125
  Hydrophobic surface: 374.555  Hydrophilic surface: 132.723
 
 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.