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ASINEX-ZINC04387132

 MMsINC code: MMs00331977
Type: Neutral
Formula: C16H11FN4O
SMILES:   Fc1ccc(cc1)-c1nn(c(O)c1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H11FN4O/c17-11-7-5-10(6-8-11)14-9-15(22)21(20-14)16-18-12-3-1-2-4-13(12)19-16/h1-9,22H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.289 g/mol  logS: -5.1997  SlogP: 3.2603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00111941  Sterimol/B1: 2.12791  Sterimol/B2: 2.19665  Sterimol/B3: 3.1148
  Sterimol/B4: 6.2646  Sterimol/L: 17.2621 
 
 Surface and Volume Properties
  Accessible surface: 523.54  Positive charged surface: 267.409  Negative charged surface: 256.132  Volume: 260.75
  Hydrophobic surface: 423.992  Hydrophilic surface: 99.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.