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ASINEX-ZINC00817675

 MMsINC code: MMs00179456
Type: Neutral
Formula: C17H15N3O
SMILES:   Oc1ccccc1C1n2nc(cc2-c2c(N1)cccc2)C
InChI:   InChI=1/C17H15N3O/c1-11-10-15-12-6-2-4-8-14(12)18-17(20(15)19-11)13-7-3-5-9-16(13)21/h2-10,17-18,21H,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -3.65548  SlogP: 3.63202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198456  Sterimol/B1: 2.51448  Sterimol/B2: 3.06107  Sterimol/B3: 4.27372
  Sterimol/B4: 9.39545  Sterimol/L: 12.116 
 
 Surface and Volume Properties
  Accessible surface: 495.332  Positive charged surface: 292.287  Negative charged surface: 203.045  Volume: 269.125
  Hydrophobic surface: 424.107  Hydrophilic surface: 71.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.