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NCID-ZINC04707924

 MMsINC code: MMs02395765
Type: Tautomer
Formula: C14H10ClNO3
SMILES:   Clc1cc(/C(/O)=C\C(=O)c2cccnc2)c(O)cc1
InChI:   InChI=1/C14H10ClNO3/c15-10-3-4-12(17)11(6-10)14(19)7-13(18)9-2-1-5-16-8-9/h1-8,17,19H/b14-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.691 g/mol  logS: -2.75179  SlogP: 3.2224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113771  Sterimol/B1: 2.46536  Sterimol/B2: 4.11312  Sterimol/B3: 4.42798
  Sterimol/B4: 6.23394  Sterimol/L: 14.3233 
 
 Surface and Volume Properties
  Accessible surface: 475.222  Positive charged surface: 259.53  Negative charged surface: 215.692  Volume: 241.125
  Hydrophobic surface: 361.314  Hydrophilic surface: 113.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02395762
NCID-ZINC04707924