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PUBCHEM-ZINC06524680

MMsINC code: MMs03782723

Type: Ionized
Formula: C10H10FN4O3-
SMILES:   FC1C([O-])C(OC1n1c2ncncc2nc1)CO
InChI:   InChI=1/C10H10FN4O3/c11-7-8(17)6(2-16)18-10(7)15-4-14-5-1-12-3-13-9(5)15/h1,3-4,6-8,10,16H,2H2/q-1/t6-,7+,8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.213 g/mol  logS: -1.52829  SlogP: 0.3686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728143  Sterimol/B1: 3.02411  Sterimol/B2: 3.07944  Sterimol/B3: 3.14847
  Sterimol/B4: 5.74472  Sterimol/L: 12.5286 
 
 Surface and Volume Properties
  Accessible surface: 412.554  Positive charged surface: 272.18  Negative charged surface: 140.374  Volume: 206.375
  Hydrophobic surface: 217.499  Hydrophilic surface: 195.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 1  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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MMs03782722
PUBCHEM-ZINC06524680