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CHEMBLOCK-ZINC04626058

 MMsINC code: MMs00565955
Type: Tautomer
Formula: C18H19N3O4
SMILES:   O(C)c1cc(ccc1)C\1N(CCc2nc[nH]c2)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C18H19N3O4/c1-11(22)15-16(12-4-3-5-14(8-12)25-2)21(18(24)17(15)23)7-6-13-9-19-10-20-13/h3-5,8-10,16,22H,6-7H2,1-2H3,(H,19,20)/b15-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -2.73895  SlogP: 2.04087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117021  Sterimol/B1: 2.28796  Sterimol/B2: 2.85106  Sterimol/B3: 4.99726
  Sterimol/B4: 10.0247  Sterimol/L: 14.2926 
 
 Surface and Volume Properties
  Accessible surface: 583.045  Positive charged surface: 384.884  Negative charged surface: 198.161  Volume: 318.75
  Hydrophobic surface: 412.148  Hydrophilic surface: 170.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00565951
CHEMBLOCK-ZINC04626058