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CHEMBLOCK-ZINC00337762

 MMsINC code: MMs00504189
Type: Neutral
Formula: C12H11N4+
SMILES:   [nH+]1c2n(cc1-c1ccc(N)cc1)C=CC=N2
InChI:   InChI=1/C12H10N4/c13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11/h1-8H,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.248 g/mol  logS: -3.15477  SlogP: 1.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00880642  Sterimol/B1: 2.25957  Sterimol/B2: 2.53656  Sterimol/B3: 3.26032
  Sterimol/B4: 4.05651  Sterimol/L: 14.5339 
 
 Surface and Volume Properties
  Accessible surface: 422.662  Positive charged surface: 307.462  Negative charged surface: 115.2  Volume: 205.625
  Hydrophobic surface: 241.097  Hydrophilic surface: 181.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00504190
CHEMBLOCK-ZINC00337762