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PUBCHEM-ZINC06521343

 MMsINC code: MMs03779739
Type: Neutral
Formula: C18H18FN5O4
SMILES:   Fc1ccc(cc1)-c1nnn(c1)C1CC(OC1CO)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C18H18FN5O4/c1-10-7-23(18(27)20-17(10)26)16-6-14(15(9-25)28-16)24-8-13(21-22-24)11-2-4-12(19)5-3-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=41.7607 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: 0.0605723  Sterimol/B1: 2.29201  Sterimol/B2: 3.55585  Sterimol/B3: 3.78741
  Sterimol/B4: 8.84972  Sterimol/L: 17.9372 
 
 Surface and Volume Properties
  Accessible surface: 619.876  Positive charged surface: 344.258  Negative charged surface: 275.617  Volume: 333.375
  Hydrophobic surface: 412.236  Hydrophilic surface: 207.64
 
 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.