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CHEMSTAR-ZINC04067316

 MMsINC code: MMs01096542
Type: Neutral
Formula: C15H11I2N5O
SMILES:   Ic1cc(I)cc(\C=C(/C#N)\c2n[nH]c(N)c2C#N)c1OCC
InChI:   InChI=1/C15H11I2N5O/c1-2-23-14-8(4-10(16)5-12(14)17)3-9(6-18)13-11(7-19)15(20)22-21-13/h3-5H,2H2,1H3,(H3,20,21,22)/b9-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.095 g/mol  logS: -5.35178  SlogP: 3.53567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571392  Sterimol/B1: 2.01312  Sterimol/B2: 3.30046  Sterimol/B3: 3.48653
  Sterimol/B4: 10.7858  Sterimol/L: 15.8227 
 
 Surface and Volume Properties
  Accessible surface: 590.737  Positive charged surface: 248.859  Negative charged surface: 341.878  Volume: 329.625
  Hydrophobic surface: 346.672  Hydrophilic surface: 244.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.