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NCID-ZINC05767372

MMsINC code: MMs02497200

Type: Neutral
Formula: C12H17FN4O3
SMILES:   FC1CC(OC1CO)N1C=CC(=NC1=O)\N=C/N(C)C
InChI:   InChI=1/C12H17FN4O3/c1-16(2)7-14-10-3-4-17(12(19)15-10)11-5-8(13)9(6-18)20-11/h3-4,7-9,11,18H,5-6H2,1-2H3/b14-7-/t8-,9+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.291 g/mol  logS: -1.16933  SlogP: 0.7894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121958  Sterimol/B1: 2.77113  Sterimol/B2: 2.79043  Sterimol/B3: 5.16013
  Sterimol/B4: 6.1266  Sterimol/L: 14.0108 
 
 Surface and Volume Properties
  Accessible surface: 490.966  Positive charged surface: 361.238  Negative charged surface: 129.728  Volume: 253.75
  Hydrophobic surface: 331.058  Hydrophilic surface: 159.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.