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IBS-ZINC00498804

 MMsINC code: MMs01740374
Type: Neutral
Formula: C18H19N5+2
SMILES:   [nH+]1c2c(n(CC)c1\C=N\c1[nH+]c3c(n1C)cccc3)cccc2
InChI:   InChI=1/C18H17N5/c1-3-23-16-11-7-5-9-14(16)20-17(23)12-19-18-21-13-8-4-6-10-15(13)22(18)2/h4-12H,3H2,1-2H3/p+2/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -4.64903  SlogP: 3.1573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014749  Sterimol/B1: 2.10227  Sterimol/B2: 2.56846  Sterimol/B3: 3.45033
  Sterimol/B4: 7.76998  Sterimol/L: 17.7347 
 
 Surface and Volume Properties
  Accessible surface: 571.083  Positive charged surface: 399.607  Negative charged surface: 171.476  Volume: 309.25
  Hydrophobic surface: 421.465  Hydrophilic surface: 149.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01740375
IBS-ZINC00498804