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KEYORGANICS-ZINC01390335

 MMsINC code: MMs02099240
Type: Neutral
Formula: C13H10IN3
SMILES:   IC=1C=Cc2nc(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.148 g/mol  logS: -4.6056  SlogP: 3.5014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000369435  Sterimol/B1: 2.20679  Sterimol/B2: 2.47384  Sterimol/B3: 2.50921
  Sterimol/B4: 5.93573  Sterimol/L: 15.5641 
 
 Surface and Volume Properties
  Accessible surface: 466.496  Positive charged surface: 211.441  Negative charged surface: 255.055  Volume: 239.375
  Hydrophobic surface: 378.268  Hydrophilic surface: 88.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02099241
KEYORGANICS-ZINC01390335