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CHEMDIV-ZINC06809464

 MMsINC code: MMs01037023
Type: Neutral
Formula: C19H11FN4O2
SMILES:   Fc1ccccc1N1C=2N=C3N(C=CC=C3C)C(=O)C=2C=C(C#N)C1=O
InChI:   InChI=1/C19H11FN4O2/c1-11-5-4-8-23-16(11)22-17-13(19(23)26)9-12(10-21)18(25)24(17)15-7-3-2-6-14(15)20/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.321 g/mol  logS: -5.09618  SlogP: 2.54818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885589  Sterimol/B1: 2.36946  Sterimol/B2: 3.62862  Sterimol/B3: 3.86539
  Sterimol/B4: 10.4371  Sterimol/L: 12.9133 
 
 Surface and Volume Properties
  Accessible surface: 537.146  Positive charged surface: 262.066  Negative charged surface: 275.079  Volume: 302.375
  Hydrophobic surface: 383.166  Hydrophilic surface: 153.98
 
 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.