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APOLLO-ZINC00157924

 MMsINC code: MMs00044675
Type: Neutral
Formula: C9H8N2
SMILES:   n1c2c(ccc1N)cccc2
InChI:   InChI=1/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.177 g/mol  logS: -2.00556  SlogP: 1.817  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.34948e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09826  Sterimol/B3: 3.81219
  Sterimol/B4: 4.43998  Sterimol/L: 10.7286 
 
 Surface and Volume Properties
  Accessible surface: 328.239  Positive charged surface: 189.226  Negative charged surface: 133.477  Volume: 148.125
  Hydrophobic surface: 234.552  Hydrophilic surface: 93.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00044676
APOLLO-ZINC00157924