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IBS-ZINC00518372

 MMsINC code: MMs01744020
Type: Neutral
Formula: C11H9N3
SMILES:   [nH]1c2c(ccc3c2nc(N)cc3)cc1
InChI:   InChI=1/C11H9N3/c12-9-4-3-7-1-2-8-5-6-13-10(8)11(7)14-9/h1-6,13H,(H2,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.214 g/mol  logS: -2.29546  SlogP: 2.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.4864e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09859  Sterimol/B3: 2.53513
  Sterimol/B4: 6.13254  Sterimol/L: 11.5655 
 
 Surface and Volume Properties
  Accessible surface: 371.802  Positive charged surface: 213.405  Negative charged surface: 146.477  Volume: 177.25
  Hydrophobic surface: 233.183  Hydrophilic surface: 138.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01744021
IBS-ZINC00518372