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PUBCHEM-ZINC05489633

 MMsINC code: MMs03284610
Type: Neutral
Formula: C13H10IN3
SMILES:   IC(n1nnc2c1cccc2)c1ccccc1
InChI:   InChI=1/C13H10IN3/c14-13(10-6-2-1-3-7-10)17-12-9-5-4-8-11(12)15-16-17/h1-9,13H/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.148 g/mol  logS: -4.50757  SlogP: 3.5087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134745  Sterimol/B1: 2.14135  Sterimol/B2: 3.57102  Sterimol/B3: 4.55071
  Sterimol/B4: 6.5814  Sterimol/L: 12.7938 
 
 Surface and Volume Properties
  Accessible surface: 461.553  Positive charged surface: 179.758  Negative charged surface: 281.795  Volume: 240.75
  Hydrophobic surface: 414.644  Hydrophilic surface: 46.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.