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FDA-ZINC03778874

 MMsINC code: MMs01725863
Type: Neutral
Formula: C17H11N5
SMILES:   n1cn(nc1)C(c1ccc(cc1)C#N)c1ccc(cc1)C#N
InChI:   InChI=1/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.31 g/mol  logS: -4.11505  SlogP: 2.75467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15347  Sterimol/B1: 2.92833  Sterimol/B2: 4.30868  Sterimol/B3: 4.84151
  Sterimol/B4: 7.63304  Sterimol/L: 15.0123 
 
 Surface and Volume Properties
  Accessible surface: 517.514  Positive charged surface: 279.488  Negative charged surface: 238.026  Volume: 274.375
  Hydrophobic surface: 282.425  Hydrophilic surface: 235.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.