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NANOSIN-ZINC00315922

 MMsINC code: MMs02192217
Type: Neutral
Formula: C12H12FN3O
SMILES:   Fc1nc(nc(Oc2ccc(cc2C)C)c1)N
InChI:   InChI=1/C12H12FN3O/c1-7-3-4-9(8(2)5-7)17-11-6-10(13)15-12(14)16-11/h3-6H,1-2H3,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.34552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.246 g/mol  logS: -3.94496  SlogP: 2.60704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192158  Sterimol/B1: 3.66536  Sterimol/B2: 3.69283  Sterimol/B3: 4.17989
  Sterimol/B4: 4.769  Sterimol/L: 13.5677 
 
 Surface and Volume Properties
  Accessible surface: 449.626  Positive charged surface: 266.222  Negative charged surface: 183.404  Volume: 216
  Hydrophobic surface: 334.047  Hydrophilic surface: 115.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.