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SIAL-ZINC00408147

 MMsINC code: MMs03912917
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1cc(OC)ccc1Oc1c2c(nc3c1cccc3)n[nH]c2C
InChI:   InChI=1/C18H14ClN3O2/c1-10-16-17(24-15-8-7-11(23-2)9-13(15)19)12-5-3-4-6-14(12)20-18(16)22-21-10/h3-9H,1-2H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -6.37397  SlogP: 4.87382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118661  Sterimol/B1: 2.60325  Sterimol/B2: 4.34626  Sterimol/B3: 4.72245
  Sterimol/B4: 8.86141  Sterimol/L: 14.541 
 
 Surface and Volume Properties
  Accessible surface: 547.307  Positive charged surface: 303.179  Negative charged surface: 238.47  Volume: 302.375
  Hydrophobic surface: 434.149  Hydrophilic surface: 113.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.