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COMGENEX-ZINC04608009

 MMsINC code: MMs01152080
Type: Neutral
Formula: C19H16F2N4O2
SMILES:   Fc1ccccc1NC(=O)N1CCCC1c1onc(n1)-c1ccc(F)cc1
InChI:   InChI=1/C19H16F2N4O2/c20-13-9-7-12(8-10-13)17-23-18(27-24-17)16-6-3-11-25(16)19(26)22-15-5-2-1-4-14(15)21/h1-2,4-5,7-10,16H,3,6,11H2,(H,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.359 g/mol  logS: -6.03129  SlogP: 4.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605772  Sterimol/B1: 2.76676  Sterimol/B2: 3.52144  Sterimol/B3: 3.88939
  Sterimol/B4: 9.93207  Sterimol/L: 17.0769 
 
 Surface and Volume Properties
  Accessible surface: 609.341  Positive charged surface: 334.015  Negative charged surface: 275.326  Volume: 324.375
  Hydrophobic surface: 542.46  Hydrophilic surface: 66.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.