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ASINEX-ZINC04535369

 MMsINC code: MMs00349141
Type: Tautomer
Formula: C17H10N4
SMILES:   [nH]1c2c(nc1/C(=C/c1ccc(cc1)C#N)/C#N)cccc2
InChI:   InChI=1/C17H10N4/c18-10-13-7-5-12(6-8-13)9-14(11-19)17-20-15-3-1-2-4-16(15)21-17/h1-9H,(H,20,21)/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.295 g/mol  logS: -4.62157  SlogP: 3.49877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664863  Sterimol/B1: 2.83592  Sterimol/B2: 3.49388  Sterimol/B3: 4.4795
  Sterimol/B4: 8.47887  Sterimol/L: 12.4337 
 
 Surface and Volume Properties
  Accessible surface: 491.36  Positive charged surface: 252.386  Negative charged surface: 238.974  Volume: 263.5
  Hydrophobic surface: 317.463  Hydrophilic surface: 173.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00349140
ASINEX-ZINC04535369