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ASINEX-ZINC00315060

 MMsINC code: MMs00116910
Type: Neutral
Formula: C12H13IN2O
SMILES:   Ic1ccc(-n2nc(C)c(CC)c2O)cc1
InChI:   InChI=1/C12H13IN2O/c1-3-11-8(2)14-15(12(11)16)10-6-4-9(13)5-7-10/h4-7,16H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.153 g/mol  logS: -3.4687  SlogP: 3.05329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690403  Sterimol/B1: 2.0791  Sterimol/B2: 2.67799  Sterimol/B3: 4.08135
  Sterimol/B4: 5.75879  Sterimol/L: 14.9762 
 
 Surface and Volume Properties
  Accessible surface: 471.329  Positive charged surface: 230.663  Negative charged surface: 240.666  Volume: 242.375
  Hydrophobic surface: 403.535  Hydrophilic surface: 67.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.