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ASINEX-ZINC00348992

 MMsINC code: MMs00122216
Type: Tautomer
Formula: C20H18N6+2
SMILES:   [nH+]1c2c([nH]c1-c1cc(ccc1)-c1[nH+]c3c([nH]1)cc(N)cc3)cc(N)c
c2
InChI:   InChI=1/C20H16N6/c21-13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,25)(H,24,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.406 g/mol  logS: -6.98858  SlogP: 2.7758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189739  Sterimol/B1: 2.097  Sterimol/B2: 2.55146  Sterimol/B3: 3.57095
  Sterimol/B4: 7.79405  Sterimol/L: 20.0452 
 
 Surface and Volume Properties
  Accessible surface: 616.02  Positive charged surface: 423.967  Negative charged surface: 192.053  Volume: 328.75
  Hydrophobic surface: 360.974  Hydrophilic surface: 255.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00122215
ASINEX-ZINC00348992