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CHEMBRIDGE-ZINC00297407

 MMsINC code: MMs00603238
Type: Neutral
Formula: C10H5IN2
SMILES:   Ic1cc(ccc1)C=C(C#N)C#N
InChI:   InChI=1/C10H5IN2/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.068 g/mol  logS: -3.62011  SlogP: 2.72177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454998  Sterimol/B1: 2.81417  Sterimol/B2: 3.06066  Sterimol/B3: 3.20598
  Sterimol/B4: 6.61294  Sterimol/L: 12.0311 
 
 Surface and Volume Properties
  Accessible surface: 393.362  Positive charged surface: 140.714  Negative charged surface: 252.648  Volume: 189.75
  Hydrophobic surface: 256.849  Hydrophilic surface: 136.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.