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ASINEX-ZINC05060998

 MMsINC code: MMs00441216
Type: Neutral
Formula: C15H13FN4O2
SMILES:   Fc1ccc(N2CC(CC2=O)C(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C15H13FN4O2/c16-11-2-4-12(5-3-11)20-9-10(8-13(20)21)14(22)19-15-17-6-1-7-18-15/h1-7,10H,8-9H2,(H,17,18,19,22)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.293 g/mol  logS: -3.06423  SlogP: 1.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221101  Sterimol/B1: 2.22738  Sterimol/B2: 3.4135  Sterimol/B3: 3.78104
  Sterimol/B4: 5.13733  Sterimol/L: 17.5079 
 
 Surface and Volume Properties
  Accessible surface: 518.297  Positive charged surface: 329.85  Negative charged surface: 188.447  Volume: 264.625
  Hydrophobic surface: 409.397  Hydrophilic surface: 108.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.