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IBS-ZINC05343168

 MMsINC code: MMs01940496
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)Nc2cc(ccc2)C)c(O)cc1
InChI:   InChI=1/C17H14ClN3O2/c1-10-3-2-4-12(7-10)19-17(23)15-9-14(20-21-15)13-8-11(18)5-6-16(13)22/h2-9,22H,1H3,(H,19,23)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -5.18527  SlogP: 3.99642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150338  Sterimol/B1: 2.27976  Sterimol/B2: 3.09354  Sterimol/B3: 3.57594
  Sterimol/B4: 6.16956  Sterimol/L: 18.3969 
 
 Surface and Volume Properties
  Accessible surface: 563.688  Positive charged surface: 288.078  Negative charged surface: 275.609  Volume: 294.625
  Hydrophobic surface: 424.121  Hydrophilic surface: 139.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.