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PUBCHEM-ZINC06499619

 MMsINC code: MMs03769057
Type: Neutral
Formula: C19H23FN4O3
SMILES:   Fc1cc2c(nc1N1C3CC(NC3)C1C)N(C=C(C(O)=O)C2=O)C(C)(C)C
InChI:   InChI=1/C19H23FN4O3/c1-9-14-5-10(7-21-14)24(9)17-13(20)6-11-15(25)12(18(26)27)8-23(16(11)22-17)19(2,3)4/h6,8-10,14,21H,5,7H2,1-4H3,(H,26,27)/t9-,10+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.416 g/mol  logS: -3.20604  SlogP: 1.9294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134613  Sterimol/B1: 2.31843  Sterimol/B2: 4.25773  Sterimol/B3: 5.83704
  Sterimol/B4: 6.47494  Sterimol/L: 14.7554 
 
 Surface and Volume Properties
  Accessible surface: 547.596  Positive charged surface: 355.994  Negative charged surface: 191.603  Volume: 337.625
  Hydrophobic surface: 339.793  Hydrophilic surface: 207.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.