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PUBCHEM-ZINC03109884

 MMsINC code: MMs02995378
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1ccccc1C(=O)NC(CCc1[nH]c2c(n1)cccc2)C(O)=O
InChI:   InChI=1/C18H16ClN3O3/c19-12-6-2-1-5-11(12)17(23)22-15(18(24)25)9-10-16-20-13-7-3-4-8-14(13)21-16/h1-8,15H,9-10H2,(H,20,21)(H,22,23)(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -4.5438  SlogP: 3.03207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396468  Sterimol/B1: 2.36705  Sterimol/B2: 2.4347  Sterimol/B3: 4.8641
  Sterimol/B4: 8.69382  Sterimol/L: 17.7696 
 
 Surface and Volume Properties
  Accessible surface: 610.57  Positive charged surface: 325.462  Negative charged surface: 285.109  Volume: 318
  Hydrophobic surface: 460.64  Hydrophilic surface: 149.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02995379
PUBCHEM-ZINC03109884