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ASINEX-ZINC04797637

 MMsINC code: MMs00371264
Type: Tautomer
Formula: C15H13N3
SMILES:   n1c2c(ccc1NCc1ccncc1)cccc2
InChI:   InChI=1/C15H13N3/c1-2-4-14-13(3-1)5-6-15(18-14)17-11-12-7-9-16-10-8-12/h1-10H,11H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -2.5909  SlogP: 3.5083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054669  Sterimol/B1: 3.62111  Sterimol/B2: 3.62416  Sterimol/B3: 4.09132
  Sterimol/B4: 4.3815  Sterimol/L: 15.5826 
 
 Surface and Volume Properties
  Accessible surface: 474.76  Positive charged surface: 302.526  Negative charged surface: 166.698  Volume: 239.625
  Hydrophobic surface: 407.349  Hydrophilic surface: 67.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00371263
ASINEX-ZINC04797637