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CHEMBLOCK-ZINC00039067

 MMsINC code: MMs00487968
Type: Tautomer
Formula: C11H11N3
SMILES:   n1ccc(Nc2ccccc2)cc1N
InChI:   InChI=1/C11H11N3/c12-11-8-10(6-7-13-11)14-9-4-2-1-3-5-9/h1-8H,(H3,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.23 g/mol  logS: -1.7792  SlogP: 2.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777172  Sterimol/B1: 2.77897  Sterimol/B2: 3.0951  Sterimol/B3: 3.37566
  Sterimol/B4: 5.0192  Sterimol/L: 11.778 
 
 Surface and Volume Properties
  Accessible surface: 394.315  Positive charged surface: 261.11  Negative charged surface: 133.205  Volume: 185.75
  Hydrophobic surface: 283.324  Hydrophilic surface: 110.991
 
 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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Parent related molecule:


MMs00487967
CHEMBLOCK-ZINC00039067