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MAYBRIDGE-ZINC00123793

 MMsINC code: MMs02135773
Type: Tautomer
Formula: C11H10N4
SMILES:   [nH]1nccc1-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C11H10N4/c1-8-11(9-5-6-12-14-9)15-7-3-2-4-10(15)13-8/h2-7H,1H3,(H,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.229 g/mol  logS: -1.72913  SlogP: 2.07912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481751  Sterimol/B1: 2.45486  Sterimol/B2: 2.52953  Sterimol/B3: 3.06267
  Sterimol/B4: 7.12759  Sterimol/L: 11.7836 
 
 Surface and Volume Properties
  Accessible surface: 394.719  Positive charged surface: 230.809  Negative charged surface: 163.91  Volume: 191.375
  Hydrophobic surface: 328.102  Hydrophilic surface: 66.617
 
 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:


MMs02135772
MAYBRIDGE-ZINC00123793