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PUBCHEM-ZINC06483967

 MMsINC code: MMs03760243
Type: Neutral
Formula: C10H13FN2O4
SMILES:   FC1CC(OC1CO)N1C=CC(OC)=NC1=O
InChI:   InChI=1/C10H13FN2O4/c1-16-8-2-3-13(10(15)12-8)9-4-6(11)7(5-14)17-9/h2-3,6-7,9,14H,4-5H2,1H3/t6-,7+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.222 g/mol  logS: -1.13256  SlogP: 0.8459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894569  Sterimol/B1: 2.86555  Sterimol/B2: 2.92541  Sterimol/B3: 3.63625
  Sterimol/B4: 5.44249  Sterimol/L: 13.4783 
 
 Surface and Volume Properties
  Accessible surface: 438.589  Positive charged surface: 303.572  Negative charged surface: 135.017  Volume: 206.25
  Hydrophobic surface: 282.174  Hydrophilic surface: 156.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.