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ASINEX-ZINC01338271

 MMsINC code: MMs00239166
Type: Neutral
Formula: C17H18ClFN6O
SMILES:   Clc1cccc(F)c1Cn1nnc2c1nc(nc2NCC1OCCC1)C
InChI:   InChI=1/C17H18ClFN6O/c1-10-21-16(20-8-11-4-3-7-26-11)15-17(22-10)25(24-23-15)9-12-13(18)5-2-6-14(12)19/h2,5-6,11H,3-4,7-9H2,1H3,(H,20,21,22)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.823 g/mol  logS: -4.31023  SlogP: 3.22782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648429  Sterimol/B1: 1.969  Sterimol/B2: 3.48449  Sterimol/B3: 4.53153
  Sterimol/B4: 7.9916  Sterimol/L: 17.5404 
 
 Surface and Volume Properties
  Accessible surface: 608.546  Positive charged surface: 392.707  Negative charged surface: 215.838  Volume: 330.375
  Hydrophobic surface: 497.689  Hydrophilic surface: 110.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.