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CHEMBLOCK-ZINC04622642

 MMsINC code: MMs00563228
Type: Neutral
Formula: C16H17N7+2
SMILES:   [NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1c(C)c([nH]c1C)C#N
InChI:   InChI=1/C16H15N7/c1-8-11(7-17)19-9(2)13(8)14-21-15(18)22-16-20-10-5-3-4-6-12(10)23(14)16/h3-6,14,19H,1-2H3,(H3,18,20,21,22)/p+2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-117.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.361 g/mol  logS: -3.71402  SlogP: -0.264776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283012  Sterimol/B1: 2.01817  Sterimol/B2: 5.06521  Sterimol/B3: 6.81999
  Sterimol/B4: 7.03017  Sterimol/L: 13.7686 
 
 Surface and Volume Properties
  Accessible surface: 529.367  Positive charged surface: 343.526  Negative charged surface: 185.841  Volume: 293.75
  Hydrophobic surface: 275.922  Hydrophilic surface: 253.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00563229
CHEMBLOCK-ZINC04622642