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PUBCHEM-ZINC06021288

 MMsINC code: MMs03496487
Type: Neutral
Formula: C19H18ClN3O3
SMILES:   Cl\C(=C(/OC)\C1=NC(c2c(NC1C(O)=O)cccc2)c1ncccc1)\C
InChI:   InChI=1/C19H18ClN3O3/c1-11(20)18(26-2)16-17(19(24)25)22-13-8-4-3-7-12(13)15(23-16)14-9-5-6-10-21-14/h3-10,15,17,22H,1-2H3,(H,24,25)/b18-11+/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.824 g/mol  logS: -3.8188  SlogP: 3.8118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339653  Sterimol/B1: 3.23861  Sterimol/B2: 5.42983  Sterimol/B3: 6.07971
  Sterimol/B4: 6.09672  Sterimol/L: 12.3271 
 
 Surface and Volume Properties
  Accessible surface: 570.782  Positive charged surface: 364.772  Negative charged surface: 206.009  Volume: 332.25
  Hydrophobic surface: 491.595  Hydrophilic surface: 79.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03496488
PUBCHEM-ZINC06021288