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CHEMSTAR-ZINC01005072

 MMsINC code: MMs01077092
Type: Tautomer
Formula: C16H14N4O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C1C(CNC1=O)c1ccccc1
InChI:   InChI=1/C16H14N4O5/c21-15-14(12(9-17-15)10-4-2-1-3-5-10)16(22)19-18-8-11-6-7-13(25-11)20(23)24/h1-8,12,14H,9H2,(H,17,21)(H,19,22)/b18-8+/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.311 g/mol  logS: -4.40513  SlogP: 1.1677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659315  Sterimol/B1: 2.097  Sterimol/B2: 3.97885  Sterimol/B3: 5.22857
  Sterimol/B4: 5.64682  Sterimol/L: 18.8155 
 
 Surface and Volume Properties
  Accessible surface: 592.723  Positive charged surface: 308.511  Negative charged surface: 284.212  Volume: 296.25
  Hydrophobic surface: 337.206  Hydrophilic surface: 255.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs01077090
CHEMSTAR-ZINC01005072