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IBS-ZINC05248943

 MMsINC code: MMs01934772
Type: Neutral
Formula: C18H18FN3O3
SMILES:   Fc1cc(ccc1)C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C18H18FN3O3/c1-12(23)15-16(13-4-2-5-14(19)10-13)22(18(25)17(15)24)8-3-7-21-9-6-20-11-21/h2,4-6,9-11,15-16H,3,7-8H2,1H3/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=41.7537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.358 g/mol  logS: -2.78972  SlogP: 2.132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182229  Sterimol/B1: 2.53685  Sterimol/B2: 2.84113  Sterimol/B3: 5.87297
  Sterimol/B4: 9.2384  Sterimol/L: 14.3252 
 
 Surface and Volume Properties
  Accessible surface: 587.853  Positive charged surface: 347.81  Negative charged surface: 240.043  Volume: 317.625
  Hydrophobic surface: 444.944  Hydrophilic surface: 142.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01934774
IBS-ZINC05248943


MMs01934775
IBS-ZINC05248943


MMs01934773
IBS-ZINC05248943


MMs01934776
IBS-ZINC05248943