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ASINEX-ZINC00050724

 MMsINC code: MMs00065007
Type: Tautomer
Formula: C12H9N3
SMILES:   [nH]1c2c(nc1-c1cccnc1)cccc2
InChI:   InChI=1/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.225 g/mol  logS: -3.2321  SlogP: 2.6249  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.04548e-07  Sterimol/B1: 2.09744  Sterimol/B2: 2.10206  Sterimol/B3: 3.33447
  Sterimol/B4: 4.57133  Sterimol/L: 13.7237 
 
 Surface and Volume Properties
  Accessible surface: 401.67  Positive charged surface: 249.301  Negative charged surface: 152.37  Volume: 190.75
  Hydrophobic surface: 350.397  Hydrophilic surface: 51.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00065006
ASINEX-ZINC00050724