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ENAMINE-ZINC03185609

 MMsINC code: MMs01299287
Type: Neutral
Formula: C10H7NO
SMILES:   o1c2c(cccc2)c(C#N)c1C
InChI:   InChI=1/C10H7NO/c1-7-9(6-11)8-4-2-3-5-10(8)12-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.172 g/mol  logS: -3.49453  SlogP: 2.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137504  Sterimol/B1: 2.09861  Sterimol/B2: 2.51203  Sterimol/B3: 3.26127
  Sterimol/B4: 5.70762  Sterimol/L: 10.5168 
 
 Surface and Volume Properties
  Accessible surface: 352.06  Positive charged surface: 177.533  Negative charged surface: 168.712  Volume: 157.25
  Hydrophobic surface: 269.835  Hydrophilic surface: 82.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.