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KEYORGANICS-ZINC04023845

 MMsINC code: MMs02116486
Type: Tautomer
Formula: C20H12N6
SMILES:   n12ncc(c1N=CC=C2c1ccc(-n2c3c(nc2)cccc3)cc1)C#N
InChI:   InChI=1/C20H12N6/c21-11-15-12-24-26-18(9-10-22-20(15)26)14-5-7-16(8-6-14)25-13-23-17-3-1-2-4-19(17)25/h1-10,12-13H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.358 g/mol  logS: -5.15964  SlogP: 3.51607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276026  Sterimol/B1: 3.14233  Sterimol/B2: 3.30173  Sterimol/B3: 3.30433
  Sterimol/B4: 6.36496  Sterimol/L: 18.1383 
 
 Surface and Volume Properties
  Accessible surface: 581.544  Positive charged surface: 341.391  Negative charged surface: 240.152  Volume: 316.125
  Hydrophobic surface: 420.775  Hydrophilic surface: 160.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02116485
KEYORGANICS-ZINC04023845