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PUBCHEM-ZINC06521460

 MMsINC code: MMs03779846
Type: Neutral
Formula: C10H13F2N3O3
SMILES:   FC1C(F)C(OC1CO)N1C=C(C)C(=NC1=O)N
InChI:   InChI=1/C10H13F2N3O3/c1-4-2-15(10(17)14-8(4)13)9-7(12)6(11)5(3-16)18-9/h2,5-7,9,16H,3H2,1H3,(H2,13,14,17)/t5-,6-,7+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.228 g/mol  logS: -1.14182  SlogP: 0.9162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112433  Sterimol/B1: 2.91302  Sterimol/B2: 2.99201  Sterimol/B3: 4.46463
  Sterimol/B4: 4.76939  Sterimol/L: 12.7808 
 
 Surface and Volume Properties
  Accessible surface: 435.218  Positive charged surface: 273.766  Negative charged surface: 161.452  Volume: 212.625
  Hydrophobic surface: 201.732  Hydrophilic surface: 233.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.