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IBS-ZINC02227755

 MMsINC code: MMs01809188
Type: Neutral
Formula: C21H20N7+
SMILES:   [nH+]1c2c(n3c1N/C(/NC3c1ccccc1)=N/c1nc(cc(n1)C)C)cccc2
InChI:   InChI=1/C21H19N7/c1-13-12-14(2)23-19(22-13)26-20-25-18(15-8-4-3-5-9-15)28-17-11-7-6-10-16(17)24-21(28)27-20/h3-12,18H,1-2H3,(H2,22,23,24,25,26,27)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-89.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.44 g/mol  logS: -6.16673  SlogP: 3.20744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835102  Sterimol/B1: 2.42525  Sterimol/B2: 4.3327  Sterimol/B3: 6.19426
  Sterimol/B4: 6.94977  Sterimol/L: 17.3361 
 
 Surface and Volume Properties
  Accessible surface: 629.622  Positive charged surface: 408.428  Negative charged surface: 221.193  Volume: 355.5
  Hydrophobic surface: 507.603  Hydrophilic surface: 122.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs01809189
IBS-ZINC02227755