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CHEMDIV-ZINC06797332

MMsINC code: MMs01025846

Type: Neutral
Formula: C19H15FN4O2
SMILES:   Fc1cc(ccc1)CNC(=O)CN1c2ncccc2-n2c(ccc2)C1=O
InChI:   InChI=1/C19H15FN4O2/c20-14-5-1-4-13(10-14)11-22-17(25)12-24-18-15(6-2-8-21-18)23-9-3-7-16(23)19(24)26/h1-10H,11-12H2,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.353 g/mol  logS: -3.20596  SlogP: 2.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029899  Sterimol/B1: 3.12748  Sterimol/B2: 3.36522  Sterimol/B3: 4.38939
  Sterimol/B4: 6.39634  Sterimol/L: 17.5261 
 
 Surface and Volume Properties
  Accessible surface: 591.279  Positive charged surface: 325.214  Negative charged surface: 266.065  Volume: 315.625
  Hydrophobic surface: 474.768  Hydrophilic surface: 116.511
 
 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.