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IBS-ZINC01242876

 MMsINC code: MMs01763310
Type: Tautomer
Formula: C19H13IN4
SMILES:   Ic1ccc(cc1)\C=C/1\c2c(nc(N)c(C#N)c2C)C(C#N)=C\1C
InChI:   InChI=1/C19H13IN4/c1-10-14(7-12-3-5-13(20)6-4-12)17-11(2)16(9-22)19(23)24-18(17)15(10)8-21/h3-7H,1-2H3,(H2,23,24)/b14-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.245 g/mol  logS: -6.04407  SlogP: 4.29979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1177  Sterimol/B1: 2.61732  Sterimol/B2: 4.82565  Sterimol/B3: 5.46712
  Sterimol/B4: 6.6135  Sterimol/L: 15.5053 
 
 Surface and Volume Properties
  Accessible surface: 564.296  Positive charged surface: 263.106  Negative charged surface: 301.19  Volume: 322.625
  Hydrophobic surface: 340.914  Hydrophilic surface: 223.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01763307
IBS-ZINC01242876