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COMBIBLOCK-ZINC02510762

 MMsINC code: MMs01120286
Type: Neutral
Formula: C6H9IN2O
SMILES:   Ic1nccn1COCC
InChI:   InChI=1/C6H9IN2O/c1-2-10-5-9-4-3-8-6(9)7/h3-4H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.055 g/mol  logS: -1.65172  SlogP: 1.7481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394679  Sterimol/B1: 2.37683  Sterimol/B2: 2.38048  Sterimol/B3: 3.13756
  Sterimol/B4: 5.85898  Sterimol/L: 11.1242 
 
 Surface and Volume Properties
  Accessible surface: 373.854  Positive charged surface: 212.499  Negative charged surface: 161.354  Volume: 163.375
  Hydrophobic surface: 295.425  Hydrophilic surface: 78.429
 
 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.