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CHEMBLOCK-ZINC04623904

 MMsINC code: MMs00564093
Type: Neutral
Formula: C13H13N4+
SMILES:   [nH+]1c(C)c(C)c(-c2ccncc2)c(C#N)c1N
InChI:   InChI=1/C13H12N4/c1-8-9(2)17-13(15)11(7-14)12(8)10-3-5-16-6-4-10/h3-6H,1-2H3,(H2,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.275 g/mol  logS: -2.12752  SlogP: 1.63342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130522  Sterimol/B1: 2.23769  Sterimol/B2: 3.5371  Sterimol/B3: 3.72323
  Sterimol/B4: 7.93945  Sterimol/L: 11.8491 
 
 Surface and Volume Properties
  Accessible surface: 436.566  Positive charged surface: 312.499  Negative charged surface: 123.779  Volume: 226.375
  Hydrophobic surface: 273.556  Hydrophilic surface: 163.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00564094
CHEMBLOCK-ZINC04623904