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IBS-ZINC01468649

 MMsINC code: MMs01769902
Type: Tautomer
Formula: C23H19N5O2
SMILES:   O(Cc1ccccc1)c1ccccc1-c1n[nH]c(c1)C(=O)N\N=C/c1cccnc1
InChI:   InChI=1/C23H19N5O2/c29-23(28-25-15-18-9-6-12-24-14-18)21-13-20(26-27-21)19-10-4-5-11-22(19)30-16-17-7-2-1-3-8-17/h1-15H,16H2,(H,26,27)(H,28,29)/b25-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.438 g/mol  logS: -5.08243  SlogP: 4.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490484  Sterimol/B1: 2.45619  Sterimol/B2: 3.59202  Sterimol/B3: 3.84608
  Sterimol/B4: 11.2895  Sterimol/L: 16.772 
 
 Surface and Volume Properties
  Accessible surface: 690.205  Positive charged surface: 422.236  Negative charged surface: 267.968  Volume: 377.75
  Hydrophobic surface: 542.311  Hydrophilic surface: 147.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs01769901
IBS-ZINC01468649