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CHEMBLOCK-ZINC01424218

 MMsINC code: MMs00520074
Type: Tautomer
Formula: C12H7N3
SMILES:   n12c(nc3cc(ccc13)C#N)C=CC=C2
InChI:   InChI=1/C12H7N3/c13-8-9-4-5-11-10(7-9)14-12-3-1-2-6-15(11)12/h1-7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.209 g/mol  logS: -2.78213  SlogP: 2.40548  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.19746e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 3.49813
  Sterimol/B4: 4.3399  Sterimol/L: 13.7707 
 
 Surface and Volume Properties
  Accessible surface: 387.169  Positive charged surface: 186.677  Negative charged surface: 200.492  Volume: 188.125
  Hydrophobic surface: 281.041  Hydrophilic surface: 106.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00520073
CHEMBLOCK-ZINC01424218