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IBS-ZINC01020253

 MMsINC code: MMs01760359
Type: Tautomer
Formula: C19H12ClN3O4
SMILES:   Clc1cc(ccc1)C\1N(C(=O)C(=O)/C/1=C(/O)\c1occc1)c1ncccn1
InChI:   InChI=1/C19H12ClN3O4/c20-12-5-1-4-11(10-12)15-14(16(24)13-6-2-9-27-13)17(25)18(26)23(15)19-21-7-3-8-22-19/h1-10,15,24H/b16-14-/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=55.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.775 g/mol  logS: -5.67692  SlogP: 3.4448  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22243  Sterimol/B1: 2.42601  Sterimol/B2: 4.96191  Sterimol/B3: 5.67887
  Sterimol/B4: 8.44565  Sterimol/L: 13.9993 
 
 Surface and Volume Properties
  Accessible surface: 562.668  Positive charged surface: 306.404  Negative charged surface: 256.264  Volume: 324.375
  Hydrophobic surface: 424.934  Hydrophilic surface: 137.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs01760357
IBS-ZINC01020253