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IBS-ZINC00437857

 MMsINC code: MMs01736053
Type: Neutral
Formula: C17H17N5+2
SMILES:   [nH+]1c2c(n(C)c1\C=N\c1[nH+]c3c(n1C)cccc3)cccc2
InChI:   InChI=1/C17H15N5/c1-21-14-9-5-3-7-12(14)19-16(21)11-18-17-20-13-8-4-6-10-15(13)22(17)2/h3-11H,1-2H3/p+2/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.358 g/mol  logS: -4.32182  SlogP: 2.7672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00705392  Sterimol/B1: 2.00201  Sterimol/B2: 2.40044  Sterimol/B3: 2.63802
  Sterimol/B4: 7.18555  Sterimol/L: 17.7131 
 
 Surface and Volume Properties
  Accessible surface: 546.709  Positive charged surface: 394.402  Negative charged surface: 152.308  Volume: 292.25
  Hydrophobic surface: 401.747  Hydrophilic surface: 144.962
 
 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


MMs01736054
IBS-ZINC00437857