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ASINEX-ZINC00343670

 MMsINC code: MMs00121518
Type: Neutral
Formula: C18H17N3O
SMILES:   Oc1ccc(cc1)-c1n2c(nn1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C18H17N3O/c1-18(2)11-13-5-3-4-6-15(13)17-20-19-16(21(17)18)12-7-9-14(22)10-8-12/h3-10,22H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -5.72505  SlogP: 3.92037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833132  Sterimol/B1: 2.07304  Sterimol/B2: 2.55971  Sterimol/B3: 4.70926
  Sterimol/B4: 5.9893  Sterimol/L: 15.7863 
 
 Surface and Volume Properties
  Accessible surface: 496.208  Positive charged surface: 282.831  Negative charged surface: 213.377  Volume: 285
  Hydrophobic surface: 375.243  Hydrophilic surface: 120.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.