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PUBCHEM-ZINC05893457

 MMsINC code: MMs03432795
Type: Neutral
Formula: C10H10F2N4O3
SMILES:   FC1(F)CC(OC1n1c2NC=NC(=O)c2nc1)CO
InChI:   InChI=1/C10H10F2N4O3/c11-10(12)1-5(2-17)19-9(10)16-4-15-6-7(16)13-3-14-8(6)18/h3-5,9,17H,1-2H2,(H,13,14,18)/t5-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.211 g/mol  logS: -1.92492  SlogP: 0.9076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703016  Sterimol/B1: 2.52804  Sterimol/B2: 3.53143  Sterimol/B3: 3.78022
  Sterimol/B4: 4.94928  Sterimol/L: 12.8611 
 
 Surface and Volume Properties
  Accessible surface: 426.306  Positive charged surface: 260.278  Negative charged surface: 166.028  Volume: 212
  Hydrophobic surface: 170.375  Hydrophilic surface: 255.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.