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KEYORGANICS-ZINC04023845

 MMsINC code: MMs02116485
Type: Neutral
Formula: C20H13N6+
SMILES:   [nH+]1c2c(n(c1)-c1ccc(cc1)C=1n3ncc(c3N=CC=1)C#N)cccc2
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.366 g/mol  logS: -5.13525  SlogP: 2.93517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234797  Sterimol/B1: 2.82313  Sterimol/B2: 3.12654  Sterimol/B3: 3.18299
  Sterimol/B4: 6.19432  Sterimol/L: 18.6131 
 
 Surface and Volume Properties
  Accessible surface: 592.273  Positive charged surface: 369.408  Negative charged surface: 222.865  Volume: 322.875
  Hydrophobic surface: 388.289  Hydrophilic surface: 203.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02116486
KEYORGANICS-ZINC04023845