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PEAKDALE-ZINC01495664

 MMsINC code: MMs02609534
Type: Neutral
Formula: C15H13N3O4
SMILES:   o1nccc1-c1ccccc1Oc1nc(OC)cc(OC)n1
InChI:   InChI=1/C15H13N3O4/c1-19-13-9-14(20-2)18-15(17-13)21-11-6-4-3-5-10(11)12-7-8-16-22-12/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.286 g/mol  logS: -4.437  SlogP: 2.9411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311027  Sterimol/B1: 2.15694  Sterimol/B2: 2.30123  Sterimol/B3: 6.30892
  Sterimol/B4: 8.34294  Sterimol/L: 13.9088 
 
 Surface and Volume Properties
  Accessible surface: 512.041  Positive charged surface: 358.444  Negative charged surface: 153.596  Volume: 271.375
  Hydrophobic surface: 438.822  Hydrophilic surface: 73.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.