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NCID-ZINC01659737

 MMsINC code: MMs02297280
Type: Neutral
Formula: C10H14FN3O3
SMILES:   FC1=CN(CC(=O)N(CC)CC)C(=O)NC1=O
InChI:   InChI=1/C10H14FN3O3/c1-3-13(4-2)8(15)6-14-5-7(11)9(16)12-10(14)17/h5H,3-4,6H2,1-2H3,(H,12,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.238 g/mol  logS: -1.4173  SlogP: 0.3264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119884  Sterimol/B1: 2.19816  Sterimol/B2: 3.11273  Sterimol/B3: 3.52726
  Sterimol/B4: 6.53041  Sterimol/L: 12.4928 
 
 Surface and Volume Properties
  Accessible surface: 437.392  Positive charged surface: 263.096  Negative charged surface: 174.296  Volume: 214.875
  Hydrophobic surface: 248.366  Hydrophilic surface: 189.026
 
 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.