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IBS-ZINC01468495

 MMsINC code: MMs01769885
Type: Neutral
Formula: C19H17ClN4O
SMILES:   Clc1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(cc1)CC
InChI:   InChI=1/C19H17ClN4O/c1-2-13-7-9-14(10-8-13)12-21-24-19(25)18-11-17(22-23-18)15-5-3-4-6-16(15)20/h3-12H,2H2,1H3,(H,22,23)(H,24,25)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.825 g/mol  logS: -6.24572  SlogP: 4.05637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00690847  Sterimol/B1: 2.03076  Sterimol/B2: 3.38492  Sterimol/B3: 3.46134
  Sterimol/B4: 5.49  Sterimol/L: 22.0781 
 
 Surface and Volume Properties
  Accessible surface: 629.287  Positive charged surface: 340.79  Negative charged surface: 288.497  Volume: 331.75
  Hydrophobic surface: 473.655  Hydrophilic surface: 155.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.