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IBS-ZINC01894411

 MMsINC code: MMs01779988
Type: Ionized
Formula: C20H18N3O6-
SMILES:   O=C(N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NC(CC)C(=O)[O-])c1cc
ccc1
InChI:   InChI=1/C20H19N3O6/c1-2-16(20(26)27)21-19(25)17(22-18(24)14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)23(28)29/h3-12,16H,2H2,1H3,(H,21,25)(H,22,24)(H,26,27)/p-1/b17-12-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.379 g/mol  logS: -5.61835  SlogP: 1.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170292  Sterimol/B1: 2.69378  Sterimol/B2: 3.92676  Sterimol/B3: 6.10971
  Sterimol/B4: 8.4956  Sterimol/L: 15.4796 
 
 Surface and Volume Properties
  Accessible surface: 660.798  Positive charged surface: 314.545  Negative charged surface: 346.253  Volume: 359.25
  Hydrophobic surface: 435.995  Hydrophilic surface: 224.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01779987
IBS-ZINC01894411