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ASINEX-ZINC00817725

 MMsINC code: MMs00179504
Type: Neutral
Formula: C18H17N3O2
SMILES:   Oc1cc(ccc1O)C1n2nc(cc2-c2cc(ccc2N1)C)C
InChI:   InChI=1/C18H17N3O2/c1-10-3-5-14-13(7-10)15-8-11(2)20-21(15)18(19-14)12-4-6-16(22)17(23)9-12/h3-9,18-19,22-23H,1-2H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.76745  SlogP: 3.64604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19079  Sterimol/B1: 2.85617  Sterimol/B2: 3.67218  Sterimol/B3: 5.40966
  Sterimol/B4: 8.07251  Sterimol/L: 14.2481 
 
 Surface and Volume Properties
  Accessible surface: 548.732  Positive charged surface: 342.905  Negative charged surface: 205.828  Volume: 292.375
  Hydrophobic surface: 406.27  Hydrophilic surface: 142.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.