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KEYORGANICS-ZINC01394877

 MMsINC code: MMs02102369
Type: Neutral
Formula: C15H16N6O2
SMILES:   O1c2cc(ccc2OC1)Cn1c(nnc1C)-c1cnn(C)c1N
InChI:   InChI=1/C15H16N6O2/c1-9-18-19-15(11-6-17-20(2)14(11)16)21(9)7-10-3-4-12-13(5-10)23-8-22-12/h3-6H,7-8,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.333 g/mol  logS: -2.64053  SlogP: 1.97182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933897  Sterimol/B1: 2.26975  Sterimol/B2: 2.85161  Sterimol/B3: 3.71966
  Sterimol/B4: 9.58617  Sterimol/L: 13.659 
 
 Surface and Volume Properties
  Accessible surface: 525.52  Positive charged surface: 345.596  Negative charged surface: 179.923  Volume: 283.875
  Hydrophobic surface: 354.225  Hydrophilic surface: 171.295
 
 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.