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ASINEX-ZINC00918647

 MMsINC code: MMs00220024
Type: Neutral
Formula: C18H16F3N5O2
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1occc1)C(=O)NCc1ccncc1
InChI:   InChI=1/C18H16F3N5O2/c19-18(20,21)15-8-12(14-2-1-7-28-14)24-16-9-13(25-26(15)16)17(27)23-10-11-3-5-22-6-4-11/h1-7,9,12,15,24H,8,10H2,(H,23,27)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.353 g/mol  logS: -3.58453  SlogP: 4.3387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461796  Sterimol/B1: 3.52072  Sterimol/B2: 3.7661  Sterimol/B3: 4.42865
  Sterimol/B4: 5.5609  Sterimol/L: 19.1509 
 
 Surface and Volume Properties
  Accessible surface: 635.61  Positive charged surface: 353.597  Negative charged surface: 282.013  Volume: 330.375
  Hydrophobic surface: 432.842  Hydrophilic surface: 202.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.