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ASINEX-ZINC04384703

 MMsINC code: MMs00329463
Type: Neutral
Formula: C16H17N3O
SMILES:   O(C)c1cc2c(nc(cc2-n2nc(cc2C)C)C)cc1
InChI:   InChI=1/C16H17N3O/c1-10-8-16(19-12(3)7-11(2)18-19)14-9-13(20-4)5-6-15(14)17-10/h5-9H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -3.11788  SlogP: 3.35436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093784  Sterimol/B1: 2.20571  Sterimol/B2: 2.49905  Sterimol/B3: 4.87027
  Sterimol/B4: 10.4441  Sterimol/L: 12.1933 
 
 Surface and Volume Properties
  Accessible surface: 515.499  Positive charged surface: 338.995  Negative charged surface: 171.804  Volume: 269.5
  Hydrophobic surface: 474.507  Hydrophilic surface: 40.992
 
 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.