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ASINEX-ZINC00818096

 MMsINC code: MMs00179641
Type: Neutral
Formula: C18H17N3O2
SMILES:   Oc1cc(O)ccc1C1n2nc(cc2-c2c(N1)c(ccc2)C)C
InChI:   InChI=1/C18H17N3O2/c1-10-4-3-5-13-15-8-11(2)20-21(15)18(19-17(10)13)14-7-6-12(22)9-16(14)23/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)=134.111 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: 0.098907  Sterimol/B1: 2.07695  Sterimol/B2: 3.89091  Sterimol/B3: 3.97914
  Sterimol/B4: 10.0201  Sterimol/L: 14.4916 
 
 Surface and Volume Properties
  Accessible surface: 542.226  Positive charged surface: 330.779  Negative charged surface: 211.447  Volume: 293.125
  Hydrophobic surface: 439.878  Hydrophilic surface: 102.348
 
 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.