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CHEMDIV-ZINC02917051

 MMsINC code: MMs00890641
Type: Neutral
Formula: C19H15FN4O2
SMILES:   Fc1ccc(cc1)CNC(=O)c1n(c2N=C3N(C=CC=C3)C(=O)c2c1)C
InChI:   InChI=1/C19H15FN4O2/c1-23-15(18(25)21-11-12-5-7-13(20)8-6-12)10-14-17(23)22-16-4-2-3-9-24(16)19(14)26/h2-10H,11H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.353 g/mol  logS: -4.02311  SlogP: 3.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326829  Sterimol/B1: 1.969  Sterimol/B2: 3.64667  Sterimol/B3: 3.72217
  Sterimol/B4: 8.00929  Sterimol/L: 18.2242 
 
 Surface and Volume Properties
  Accessible surface: 588.293  Positive charged surface: 325.151  Negative charged surface: 263.141  Volume: 315.625
  Hydrophobic surface: 488.341  Hydrophilic surface: 99.952
 
 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.