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IBS-ZINC02348340

 MMsINC code: MMs01839544
Type: Neutral
Formula: C17H19ClN4
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(NC(CC)C)=CC(=N2)C
InChI:   InChI=1/C17H19ClN4/c1-4-11(2)20-16-9-12(3)21-17-15(10-19-22(16)17)13-5-7-14(18)8-6-13/h5-11,20H,4H2,1-3H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.82 g/mol  logS: -5.04916  SlogP: 4.496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795679  Sterimol/B1: 2.05151  Sterimol/B2: 3.42543  Sterimol/B3: 5.55722
  Sterimol/B4: 6.69328  Sterimol/L: 17.329 
 
 Surface and Volume Properties
  Accessible surface: 581.054  Positive charged surface: 339.482  Negative charged surface: 241.573  Volume: 305.625
  Hydrophobic surface: 502.248  Hydrophilic surface: 78.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.