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ASINEX-ZINC02853714

 MMsINC code: MMs00279387
Type: Neutral
Formula: C11H11N3O2
SMILES:   o1cccc1C(=O)N(CCC#N)CCC#N
InChI:   InChI=1/C11H11N3O2/c12-5-2-7-14(8-3-6-13)11(15)10-4-1-9-16-10/h1,4,9H,2-3,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -1.69517  SlogP: 1.54917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949663  Sterimol/B1: 2.87188  Sterimol/B2: 3.01116  Sterimol/B3: 3.09371
  Sterimol/B4: 7.66405  Sterimol/L: 13.4682 
 
 Surface and Volume Properties
  Accessible surface: 436.835  Positive charged surface: 250.186  Negative charged surface: 186.65  Volume: 211
  Hydrophobic surface: 249.238  Hydrophilic surface: 187.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.