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IBS-ZINC02414643

MMsINC code: MMs01856392

Type: Neutral
Formula: C21H18FN5O2
SMILES:   Fc1ccc(cc1)C1n2nc(nc2NC(C1)c1ccccc1)N1C(=O)CCC1=O
InChI:   InChI=1/C21H18FN5O2/c22-15-8-6-14(7-9-15)17-12-16(13-4-2-1-3-5-13)23-20-24-21(25-27(17)20)26-18(28)10-11-19(26)29/h1-9,16-17H,10-12H2,(H,23,24,25)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.406 g/mol  logS: -5.45481  SlogP: 3.4079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973971  Sterimol/B1: 3.58938  Sterimol/B2: 3.61128  Sterimol/B3: 4.28765
  Sterimol/B4: 9.20614  Sterimol/L: 16.5836 
 
 Surface and Volume Properties
  Accessible surface: 639.888  Positive charged surface: 363.768  Negative charged surface: 276.12  Volume: 351
  Hydrophobic surface: 501.695  Hydrophilic surface: 138.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.