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PUBCHEM-ZINC06521339

 MMsINC code: MMs03779736
Type: Neutral
Formula: C18H18FN5O4
SMILES:   Fc1ccc(cc1)-c1n(nnc1)C1CC(OC1CO)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C18H18FN5O4/c1-10-8-23(18(27)21-17(10)26)16-6-13(15(9-25)28-16)24-14(7-20-22-24)11-2-4-12(19)5-3-11/h2-5,7-8,13,15-16,25H,6,9H2,1H3,(H,21,26,27)/t13-,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=48.3264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.371 g/mol  logS: -2.83026  SlogP: 1.2837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144239  Sterimol/B1: 3.09322  Sterimol/B2: 5.25511  Sterimol/B3: 5.79827
  Sterimol/B4: 5.87689  Sterimol/L: 15.825 
 
 Surface and Volume Properties
  Accessible surface: 596.619  Positive charged surface: 343.886  Negative charged surface: 252.732  Volume: 332.5
  Hydrophobic surface: 398.821  Hydrophilic surface: 197.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.