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IFLAB-ZINC04340891

 MMsINC code: MMs02044612
Type: Tautomer
Formula: C17H14N4
SMILES:   [nH]1c2c(nc1/C(=C/Nc1cc(ccc1)C)/C#N)cccc2
InChI:   InChI=1/C17H14N4/c1-12-5-4-6-14(9-12)19-11-13(10-18)17-20-15-7-2-3-8-16(15)21-17/h2-9,11,19H,1H3,(H,20,21)/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.327 g/mol  logS: -4.33421  SlogP: 3.8479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00227578  Sterimol/B1: 2.10501  Sterimol/B2: 2.5124  Sterimol/B3: 5.01549
  Sterimol/B4: 5.42808  Sterimol/L: 17.6963 
 
 Surface and Volume Properties
  Accessible surface: 544.146  Positive charged surface: 286.719  Negative charged surface: 257.427  Volume: 275.125
  Hydrophobic surface: 432.706  Hydrophilic surface: 111.44
 
 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:


MMs02044611
IFLAB-ZINC04340891