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CHEMDIV-ZINC04111770

 MMsINC code: MMs00927272
Type: Neutral
Formula: C11H9N3O2
SMILES:   o1nc(-c2cc(OC)ccc2)c(C#N)c1N
InChI:   InChI=1/C11H9N3O2/c1-15-8-4-2-3-7(5-8)10-9(6-12)11(13)16-14-10/h2-5H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.212 g/mol  logS: -2.85986  SlogP: 1.80408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241466  Sterimol/B1: 2.7757  Sterimol/B2: 2.84142  Sterimol/B3: 2.96189
  Sterimol/B4: 5.30112  Sterimol/L: 13.8038 
 
 Surface and Volume Properties
  Accessible surface: 420.135  Positive charged surface: 252.858  Negative charged surface: 167.276  Volume: 198.625
  Hydrophobic surface: 235.739  Hydrophilic surface: 184.396
 
 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.