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ENAMINE-ZINC01713676

 MMsINC code: MMs01243587
Type: Neutral
Formula: C20H14N7+
SMILES:   [nH+]1c2c([nH]c1N=C1N=C(C(=N1)c1ncccc1)c1ncccc1)cccc2
InChI:   InChI=1/C20H13N7/c1-2-8-14-13(7-1)23-19(24-14)27-20-25-17(15-9-3-5-11-21-15)18(26-20)16-10-4-6-12-22-16/h1-12H,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.381 g/mol  logS: -5.27593  SlogP: 2.7517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231828  Sterimol/B1: 3.1441  Sterimol/B2: 3.37712  Sterimol/B3: 4.88489
  Sterimol/B4: 6.40023  Sterimol/L: 17.8363 
 
 Surface and Volume Properties
  Accessible surface: 615.082  Positive charged surface: 383.8  Negative charged surface: 231.282  Volume: 328.625
  Hydrophobic surface: 470.949  Hydrophilic surface: 144.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01243588
ENAMINE-ZINC01713676