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PUBCHEM-ZINC05581341

 MMsINC code: MMs03313436
Type: Neutral
Formula: C11H12F3N5O4
SMILES:   FC(F)(F)C1(OC(n2c3ncnc(N)c3nc2)C(O)C1O)CO
InChI:   InChI=1/C11H12F3N5O4/c12-11(13,14)10(1-20)6(22)5(21)9(23-10)19-3-18-4-7(15)16-2-17-8(4)19/h2-3,5-6,9,20-22H,1H2,(H2,15,16,17)/t5-,6+,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.242 g/mol  logS: -2.04567  SlogP: -0.5321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221543  Sterimol/B1: 2.29692  Sterimol/B2: 3.25787  Sterimol/B3: 5.27062
  Sterimol/B4: 5.73822  Sterimol/L: 12.5666 
 
 Surface and Volume Properties
  Accessible surface: 466.618  Positive charged surface: 299.745  Negative charged surface: 166.873  Volume: 246.75
  Hydrophobic surface: 107.038  Hydrophilic surface: 359.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03313437
PUBCHEM-ZINC05581341