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ASINEX-ZINC02379864

 MMsINC code: MMs00270544
Type: Tautomer
Formula: C14H15N3
SMILES:   [nH]1c2c(nc1CCCN)cc1c(c2)cccc1
InChI:   InChI=1/C14H15N3/c15-7-3-6-14-16-12-8-10-4-1-2-5-11(10)9-13(12)17-14/h1-2,4-5,8-9H,3,6-7,15H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.295 g/mol  logS: -3.44244  SlogP: 2.60737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227996  Sterimol/B1: 2.63501  Sterimol/B2: 3.5864  Sterimol/B3: 3.76069
  Sterimol/B4: 4.4206  Sterimol/L: 16.0875 
 
 Surface and Volume Properties
  Accessible surface: 478.081  Positive charged surface: 316.663  Negative charged surface: 150.347  Volume: 231
  Hydrophobic surface: 367.179  Hydrophilic surface: 110.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00270543
ASINEX-ZINC02379864