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MAYBRIDGE-ZINC01042569

 MMsINC code: MMs02154695
Type: Neutral
Formula: C18H14N4O5
SMILES:   o1c(ccc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)NCc1ncccc1
InChI:   InChI=1/C18H14N4O5/c23-17(20-11-12-5-3-4-10-19-12)13-6-1-2-7-14(13)21-18(24)15-8-9-16(27-15)22(25)26/h1-10H,11H2,(H,20,23)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.333 g/mol  logS: -5.01674  SlogP: 3.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332787  Sterimol/B1: 2.67171  Sterimol/B2: 3.05731  Sterimol/B3: 4.07338
  Sterimol/B4: 10.0299  Sterimol/L: 18.0142 
 
 Surface and Volume Properties
  Accessible surface: 623.319  Positive charged surface: 327.614  Negative charged surface: 295.705  Volume: 317.125
  Hydrophobic surface: 428.727  Hydrophilic surface: 194.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.