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ASINEX-ZINC00076964

 MMsINC code: MMs00070270
Type: Neutral
Formula: C10H11FN2O2
SMILES:   FC1=CN(CC=C)C(=O)N(CC=C)C1=O
InChI:   InChI=1/C10H11FN2O2/c1-3-5-12-7-8(11)9(14)13(6-4-2)10(12)15/h3-4,7H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.208 g/mol  logS: -1.58277  SlogP: 1.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108005  Sterimol/B1: 2.31558  Sterimol/B2: 2.56713  Sterimol/B3: 3.69549
  Sterimol/B4: 7.13359  Sterimol/L: 11.4016 
 
 Surface and Volume Properties
  Accessible surface: 410.287  Positive charged surface: 227.59  Negative charged surface: 182.697  Volume: 193.625
  Hydrophobic surface: 239.457  Hydrophilic surface: 170.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.