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CHEMBLOCK-ZINC00068542

 MMsINC code: MMs00493495
Type: Neutral
Formula: C11H8N2O2
SMILES:   O(C)c1ccc(cc1O)C=C(C#N)C#N
InChI:   InChI=1/C11H8N2O2/c1-15-11-3-2-8(5-10(11)14)4-9(6-12)7-13/h2-5,14H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.197 g/mol  logS: -2.31702  SlogP: 1.83137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265792  Sterimol/B1: 2.64672  Sterimol/B2: 2.92329  Sterimol/B3: 3.69651
  Sterimol/B4: 4.662  Sterimol/L: 14.2083 
 
 Surface and Volume Properties
  Accessible surface: 407.097  Positive charged surface: 239.843  Negative charged surface: 167.255  Volume: 189
  Hydrophobic surface: 212.192  Hydrophilic surface: 194.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.