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IBS-ZINC00503871

 MMsINC code: MMs01742168
Type: Neutral
Formula: C17H14ClN3O
SMILES:   Clc1n(nc(C)c1\C=N\c1ccc(O)cc1)-c1ccccc1
InChI:   InChI=1/C17H14ClN3O/c1-12-16(11-19-13-7-9-15(22)10-8-13)17(18)21(20-12)14-5-3-2-4-6-14/h2-11,22H,1H3/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.772 g/mol  logS: -4.46052  SlogP: 4.29032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339319  Sterimol/B1: 2.16406  Sterimol/B2: 2.96855  Sterimol/B3: 3.03833
  Sterimol/B4: 8.02917  Sterimol/L: 17.4571 
 
 Surface and Volume Properties
  Accessible surface: 553.189  Positive charged surface: 290.424  Negative charged surface: 262.765  Volume: 293.5
  Hydrophobic surface: 477.967  Hydrophilic surface: 75.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.