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NCID-ZINC01655189

 MMsINC code: MMs02293795
Type: Ionized
Formula: C15H9ClN3O3-
SMILES:   Clc1cc(c2NC3(Nc2c1)c1c(NC3=O)cccc1)C(=O)[O-]
InChI:   InChI=1/C15H10ClN3O3/c16-7-5-8(13(20)21)12-11(6-7)18-15(19-12)9-3-1-2-4-10(9)17-14(15)22/h1-6,18-19H,(H,17,22)(H,20,21)/p-1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=89.8817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.708 g/mol  logS: -4.26557  SlogP: 1.6575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203171  Sterimol/B1: 2.54917  Sterimol/B2: 4.50572  Sterimol/B3: 4.77727
  Sterimol/B4: 6.94597  Sterimol/L: 13.9746 
 
 Surface and Volume Properties
  Accessible surface: 495.92  Positive charged surface: 218.776  Negative charged surface: 277.144  Volume: 260.25
  Hydrophobic surface: 308.985  Hydrophilic surface: 186.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02293794
NCID-ZINC01655189