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ENAMINE-ZINC06657567

 MMsINC code: MMs01694743
Type: Neutral
Formula: C22H15N3O4
SMILES:   O(c1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C22H15N3O4/c26-22(16-4-2-1-3-5-16)17-6-11-21(20(14-17)25(27)28)29-19-9-7-18(8-10-19)24-13-12-23-15-24/h1-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.379 g/mol  logS: -6.35272  SlogP: 4.8038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380938  Sterimol/B1: 2.87949  Sterimol/B2: 4.19296  Sterimol/B3: 4.61491
  Sterimol/B4: 5.29861  Sterimol/L: 20.1846 
 
 Surface and Volume Properties
  Accessible surface: 632.015  Positive charged surface: 320.16  Negative charged surface: 311.855  Volume: 349
  Hydrophobic surface: 482.442  Hydrophilic surface: 149.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.