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CHEMBLOCK-ZINC04623194

 MMsINC code: MMs00563561
Type: Neutral
Formula: C17H16N6+2
SMILES:   [NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H14N6/c18-16-21-15(11-9-19-12-6-2-1-5-10(11)12)23-14-8-4-3-7-13(14)20-17(23)22-16/h1-9,15,19H,(H3,18,20,21,22)/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-112.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.357 g/mol  logS: -4.58299  SlogP: 0.3999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358187  Sterimol/B1: 2.53024  Sterimol/B2: 4.81496  Sterimol/B3: 6.86215
  Sterimol/B4: 7.14618  Sterimol/L: 12.0878 
 
 Surface and Volume Properties
  Accessible surface: 516.865  Positive charged surface: 347.316  Negative charged surface: 167.511  Volume: 288.25
  Hydrophobic surface: 322.66  Hydrophilic surface: 194.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs00563562
CHEMBLOCK-ZINC04623194