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ASINEX-ZINC04387036

 MMsINC code: MMs00331880
Type: Neutral
Formula: C13H11FN4O2
SMILES:   Fc1cc(ccc1)C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C13H11FN4O2/c14-7-3-1-2-6(4-7)8-5-9(19)16-11-10(8)12(20)18-13(15)17-11/h1-4,8H,5H2,(H4,15,16,17,18,19,20)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.22362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.255 g/mol  logS: -3.1804  SlogP: 0.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256803  Sterimol/B1: 2.24887  Sterimol/B2: 3.95275  Sterimol/B3: 4.4074
  Sterimol/B4: 6.86099  Sterimol/L: 12.286 
 
 Surface and Volume Properties
  Accessible surface: 450.63  Positive charged surface: 260.42  Negative charged surface: 190.21  Volume: 229.125
  Hydrophobic surface: 219.442  Hydrophilic surface: 231.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.