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AURORAFEINCHEMIE-ZINC06665861

 MMsINC code: MMs00478160
Type: Ionized
Formula: C20H16N3O5-
SMILES:   O(C)c1ccc(N\C=C/2\C(=O)C(=NN(CC(=O)[O-])C\2=O)c2ccccc2)cc1
InChI:   InChI=1/C20H17N3O5/c1-28-15-9-7-14(8-10-15)21-11-16-19(26)18(13-5-3-2-4-6-13)22-23(20(16)27)12-17(24)25/h2-11,21H,12H2,1H3,(H,24,25)/p-1/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.364 g/mol  logS: -4.62288  SlogP: 0.5565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178015  Sterimol/B1: 2.77984  Sterimol/B2: 3.88291  Sterimol/B3: 3.89253
  Sterimol/B4: 8.92733  Sterimol/L: 19.3547 
 
 Surface and Volume Properties
  Accessible surface: 647.917  Positive charged surface: 361.229  Negative charged surface: 286.688  Volume: 343.125
  Hydrophobic surface: 480.6  Hydrophilic surface: 167.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs00478159
AURORAFEINCHEMIE-ZINC06665861