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ASINEX-ZINC00818094

 MMsINC code: MMs00179639
Type: Neutral
Formula: C18H17N3O2
SMILES:   Oc1cc(ccc1O)C1n2nc(cc2-c2c(N1)c(ccc2)C)C
InChI:   InChI=1/C18H17N3O2/c1-10-4-3-5-13-14-8-11(2)20-21(14)18(19-17(10)13)12-6-7-15(22)16(23)9-12/h3-9,18-19,22-23H,1-2H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.454  SlogP: 3.64604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982327  Sterimol/B1: 2.12306  Sterimol/B2: 3.58437  Sterimol/B3: 4.11849
  Sterimol/B4: 10.2475  Sterimol/L: 14.626 
 
 Surface and Volume Properties
  Accessible surface: 550.286  Positive charged surface: 336.715  Negative charged surface: 213.571  Volume: 293.125
  Hydrophobic surface: 432.003  Hydrophilic surface: 118.283
 
 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.