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ASINEX-ZINC00884602

 MMsINC code: MMs00207487
Type: Neutral
Formula: C21H23F3N6O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)NCc1cnn(C)c1C
InChI:   InChI=1/C21H23F3N6O/c1-12-4-6-14(7-5-12)17-8-18(21(22,23)24)30-19(28-17)16(11-27-30)20(31)25-9-15-10-26-29(3)13(15)2/h4-7,10-11,17-18,28H,8-9H2,1-3H3,(H,25,31)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.45 g/mol  logS: -4.05554  SlogP: 5.06024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746694  Sterimol/B1: 2.28043  Sterimol/B2: 3.32355  Sterimol/B3: 5.02975
  Sterimol/B4: 9.47512  Sterimol/L: 18.1703 
 
 Surface and Volume Properties
  Accessible surface: 684.765  Positive charged surface: 421.733  Negative charged surface: 263.032  Volume: 384
  Hydrophobic surface: 497.246  Hydrophilic surface: 187.519
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.