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CHEMBLOCK-ZINC04606998

 MMsINC code: MMs00561580
Type: Tautomer
Formula: C14H11FN4O3
SMILES:   Fc1ccccc1C\1N(C(=O)C(=O)/C/1=C(\O)/C)c1nc[nH]n1
InChI:   InChI=1/C14H11FN4O3/c1-7(20)10-11(8-4-2-3-5-9(8)15)19(13(22)12(10)21)14-16-6-17-18-14/h2-6,11,20H,1H3,(H,16,17,18)/b10-7+/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.265 g/mol  logS: -3.42114  SlogP: 1.5283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196528  Sterimol/B1: 3.52087  Sterimol/B2: 3.89878  Sterimol/B3: 4.26021
  Sterimol/B4: 7.05314  Sterimol/L: 13.0968 
 
 Surface and Volume Properties
  Accessible surface: 475.37  Positive charged surface: 274.783  Negative charged surface: 200.587  Volume: 254.75
  Hydrophobic surface: 312.913  Hydrophilic surface: 162.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00561577
CHEMBLOCK-ZINC04606998