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PUBCHEM-ZINC02797588

MMsINC code: MMs02929389

Type: Neutral
Formula: C21H17FN4O2
SMILES:   Fc1ccccc1Cn1ncc(NC(=O)c2noc(c2)-c2ccc(cc2)C)c1
InChI:   InChI=1/C21H17FN4O2/c1-14-6-8-15(9-7-14)20-10-19(25-28-20)21(27)24-17-11-23-26(13-17)12-16-4-2-3-5-18(16)22/h2-11,13H,12H2,1H3,(H,24,27)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.391 g/mol  logS: -5.41617  SlogP: 4.55262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283722  Sterimol/B1: 3.11713  Sterimol/B2: 3.86033  Sterimol/B3: 4.25361
  Sterimol/B4: 4.71465  Sterimol/L: 21.5413 
 
 Surface and Volume Properties
  Accessible surface: 655.853  Positive charged surface: 373.06  Negative charged surface: 282.793  Volume: 348.5
  Hydrophobic surface: 544.622  Hydrophilic surface: 111.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.