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CHEMBLOCK-ZINC04709816

 MMsINC code: MMs00572038
Type: Neutral
Formula: C17H13N5O2
SMILES:   O1c2cc(ccc2OC1)CNC1=Nc2c(-n3c1nnc3)cccc2
InChI:   InChI=1/C17H13N5O2/c1-2-4-13-12(3-1)20-16(17-21-19-9-22(13)17)18-8-11-5-6-14-15(7-11)24-10-23-14/h1-7,9H,8,10H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.324 g/mol  logS: -3.67533  SlogP: 2.4439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479994  Sterimol/B1: 2.45018  Sterimol/B2: 3.31872  Sterimol/B3: 4.27767
  Sterimol/B4: 7.59937  Sterimol/L: 17.4559 
 
 Surface and Volume Properties
  Accessible surface: 552.286  Positive charged surface: 338.612  Negative charged surface: 213.674  Volume: 287.625
  Hydrophobic surface: 418.39  Hydrophilic surface: 133.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.