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PUBCHEM-ZINC06091154

 MMsINC code: MMs03537130
Type: Neutral
Formula: C9H11ClFN3O4
SMILES:   ClC1=CN(C2OC(CO)C(O)C2F)C(=O)N=C1N
InChI:   InChI=1/C9H11ClFN3O4/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.655 g/mol  logS: -1.42947  SlogP: -0.1956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132337  Sterimol/B1: 2.58113  Sterimol/B2: 3.34526  Sterimol/B3: 4.23325
  Sterimol/B4: 4.81995  Sterimol/L: 12.5574 
 
 Surface and Volume Properties
  Accessible surface: 435.339  Positive charged surface: 253.933  Negative charged surface: 181.406  Volume: 214.875
  Hydrophobic surface: 194.12  Hydrophilic surface: 241.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.