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KEYORGANICS-ZINC01390335

 MMsINC code: MMs02099241
Type: Tautomer
Formula: C13H11IN3+
SMILES:   IC=1C=Cc2[nH+]c(cn2C=1)-c1cc(N)ccc1
InChI:   InChI=1/C13H10IN3/c14-10-4-5-13-16-12(8-17(13)7-10)9-2-1-3-11(15)6-9/h1-8H,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.156 g/mol  logS: -4.58121  SlogP: 2.9205  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.34678e-07  Sterimol/B1: 2.35485  Sterimol/B2: 2.36115  Sterimol/B3: 2.47463
  Sterimol/B4: 5.96681  Sterimol/L: 15.6028 
 
 Surface and Volume Properties
  Accessible surface: 470.932  Positive charged surface: 256.894  Negative charged surface: 214.038  Volume: 245.125
  Hydrophobic surface: 342.379  Hydrophilic surface: 128.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02099240
KEYORGANICS-ZINC01390335