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ASINEX-ZINC04205741

 MMsINC code: MMs00317649
Type: Neutral
Formula: C16H18FN3O
SMILES:   Fc1ccc(cc1)C1N(N=C2C1N1CCC2CC1)C(=O)C
InChI:   InChI=1/C16H18FN3O/c1-10(21)20-15(12-2-4-13(17)5-3-12)16-14(18-20)11-6-8-19(16)9-7-11/h2-5,11,15-16H,6-9H2,1H3/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.338 g/mol  logS: -2.76983  SlogP: 2.2746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183286  Sterimol/B1: 2.00568  Sterimol/B2: 3.57663  Sterimol/B3: 3.90507
  Sterimol/B4: 8.194  Sterimol/L: 12.7329 
 
 Surface and Volume Properties
  Accessible surface: 485.994  Positive charged surface: 324.5  Negative charged surface: 161.494  Volume: 269.125
  Hydrophobic surface: 445.697  Hydrophilic surface: 40.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.