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PUBCHEM-ZINC06524247

 MMsINC code: MMs03782336
Type: Neutral
Formula: C9H10F2IN3O3
SMILES:   IC1=CN(C2OC(CC2(F)F)CO)C(=O)N=C1N
InChI:   InChI=1/C9H10F2IN3O3/c10-9(11)1-4(3-16)18-7(9)15-2-5(12)6(13)14-8(15)17/h2,4,7,16H,1,3H2,(H2,13,14,17)/t4-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.097 g/mol  logS: -3.25642  SlogP: 1.327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061307  Sterimol/B1: 2.93647  Sterimol/B2: 3.35719  Sterimol/B3: 4.63143
  Sterimol/B4: 5.39508  Sterimol/L: 12.7598 
 
 Surface and Volume Properties
  Accessible surface: 448.508  Positive charged surface: 223.175  Negative charged surface: 225.333  Volume: 225.375
  Hydrophobic surface: 228.091  Hydrophilic surface: 220.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.