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CHEMBRIDGE-ZINC00728293

 MMsINC code: MMs00642527
Type: Neutral
Formula: C20H20N7+
SMILES:   [nH+]1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C20H19N7/c1-2-6-16(7-3-1)27-20-17(14-24-27)19(22-15-23-20)26-12-10-25(11-13-26)18-8-4-5-9-21-18/h1-9,14-15H,10-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.429 g/mol  logS: -4.19082  SlogP: 1.9562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298568  Sterimol/B1: 3.08331  Sterimol/B2: 3.58282  Sterimol/B3: 3.91353
  Sterimol/B4: 5.98559  Sterimol/L: 20.5224 
 
 Surface and Volume Properties
  Accessible surface: 618.895  Positive charged surface: 442.944  Negative charged surface: 170.651  Volume: 349
  Hydrophobic surface: 490.892  Hydrophilic surface: 128.003
 
 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


MMs00642528
CHEMBRIDGE-ZINC00728293