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CHEMDIV-ZINC05004773

 MMsINC code: MMs00977725
Type: Neutral
Formula: C19H14ClN3O3
SMILES:   Clc1cc(ccc1NC(=O)Cn1ncc2c1-c1c(OC2=O)cccc1)C
InChI:   InChI=1/C19H14ClN3O3/c1-11-6-7-15(14(20)8-11)22-17(24)10-23-18-12-4-2-3-5-16(12)26-19(25)13(18)9-21-23/h2-9H,10H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.792 g/mol  logS: -6.19505  SlogP: 3.94962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119587  Sterimol/B1: 3.08675  Sterimol/B2: 4.64648  Sterimol/B3: 5.82131
  Sterimol/B4: 6.10582  Sterimol/L: 15.3991 
 
 Surface and Volume Properties
  Accessible surface: 583.594  Positive charged surface: 306.484  Negative charged surface: 277.11  Volume: 320.5
  Hydrophobic surface: 470.176  Hydrophilic surface: 113.418
 
 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.