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IBS-ZINC02127024

 MMsINC code: MMs01791721
Type: Ionized
Formula: C22H19N4O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C
InChI:   InChI=1/C22H20N4O4/c1-13(26-12-24-18-9-5-3-7-16(18)21(26)28)20(27)25-19(22(29)30)10-14-11-23-17-8-4-2-6-15(14)17/h2-9,11-13,19,23H,10H2,1H3,(H,25,27)(H,29,30)/p-1/t13-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.418 g/mol  logS: -4.85708  SlogP: 1.14937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138072  Sterimol/B1: 2.38962  Sterimol/B2: 4.54715  Sterimol/B3: 6.99111
  Sterimol/B4: 7.2519  Sterimol/L: 15.7256 
 
 Surface and Volume Properties
  Accessible surface: 661.731  Positive charged surface: 350.113  Negative charged surface: 307.98  Volume: 374.25
  Hydrophobic surface: 436.777  Hydrophilic surface: 224.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01791720
IBS-ZINC02127024