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ENAMINE-ZINC05071975

 MMsINC code: MMs01583152
Type: Neutral
Formula: C17H9FN4O
SMILES:   Fc1cc\2c(NC(=O)/C/2=C(\C#N)/c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C17H9FN4O/c18-9-5-6-12-10(7-9)15(17(23)22-12)11(8-19)16-20-13-3-1-2-4-14(13)21-16/h1-7H,(H,20,21)(H,22,23)/b15-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.284 g/mol  logS: -4.92614  SlogP: 3.08848  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.09095e-07  Sterimol/B1: 2.09716  Sterimol/B2: 2.099  Sterimol/B3: 4.53372
  Sterimol/B4: 5.21615  Sterimol/L: 16.1961 
 
 Surface and Volume Properties
  Accessible surface: 499.988  Positive charged surface: 257.657  Negative charged surface: 242.331  Volume: 268.75
  Hydrophobic surface: 354.508  Hydrophilic surface: 145.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.