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ASINEX-ZINC03845347

 MMsINC code: MMs00290484
Type: Tautomer
Formula: C15H13N3
SMILES:   [nH]1c2c(nc1\C=C/c1ccc(N)cc1)cccc2
InChI:   InChI=1/C15H13N3/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-10H,16H2,(H,17,18)/b10-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -3.60456  SlogP: 3.3155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589664  Sterimol/B1: 2.69279  Sterimol/B2: 3.35743  Sterimol/B3: 3.38033
  Sterimol/B4: 6.73684  Sterimol/L: 12.4665 
 
 Surface and Volume Properties
  Accessible surface: 447.094  Positive charged surface: 275.159  Negative charged surface: 171.936  Volume: 234.25
  Hydrophobic surface: 355.57  Hydrophilic surface: 91.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00290481
ASINEX-ZINC03845347