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APOLLO-ZINC00154223

 MMsINC code: MMs00044348
Type: Tautomer
Formula: C11H11N3
SMILES:   n1c2CCNCc2cc2cccnc12
InChI:   InChI=1/C11H11N3/c1-2-8-6-9-7-12-5-3-10(9)14-11(8)13-4-1/h1-2,4,6,12H,3,5,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.23 g/mol  logS: -2.50219  SlogP: 1.54187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038391  Sterimol/B1: 2.73249  Sterimol/B2: 2.88625  Sterimol/B3: 3.65959
  Sterimol/B4: 3.98333  Sterimol/L: 12.1992 
 
 Surface and Volume Properties
  Accessible surface: 376.257  Positive charged surface: 271.288  Negative charged surface: 99.4335  Volume: 182.375
  Hydrophobic surface: 298.478  Hydrophilic surface: 77.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00044347
APOLLO-ZINC00154223