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PUBCHEM-ZINC03834081

 MMsINC code: MMs03077534
Type: Neutral
Formula: C11H13FN4O4
SMILES:   Fc1c2n(cnc2c(nc1)N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H13FN4O4/c12-4-1-14-10(13)6-7(4)16(3-15-6)11-9(19)8(18)5(2-17)20-11/h1,3,5,8-9,11,17-19H,2H2,(H2,13,14)/t5-,8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.247 g/mol  logS: -0.33216  SlogP: -1.1404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597668  Sterimol/B1: 2.34378  Sterimol/B2: 2.46717  Sterimol/B3: 3.76095
  Sterimol/B4: 5.78201  Sterimol/L: 13.6935 
 
 Surface and Volume Properties
  Accessible surface: 464.647  Positive charged surface: 353.065  Negative charged surface: 111.582  Volume: 232.25
  Hydrophobic surface: 211.652  Hydrophilic surface: 252.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03077535
PUBCHEM-ZINC03834081