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IBS-ZINC04146394

 MMsINC code: MMs01881820
Type: Neutral
Formula: C23H15FN4O3
SMILES:   Fc1ccc(cc1)-c1n[nH]c2c1C(N(C2=O)c1ccccc1)c1ccccc1[N+](=O)[O-
]
InChI:   InChI=1/C23H15FN4O3/c24-15-12-10-14(11-13-15)20-19-21(26-25-20)23(29)27(16-6-2-1-3-7-16)22(19)17-8-4-5-9-18(17)28(30)31/h1-13,22H,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.396 g/mol  logS: -7.20853  SlogP: 4.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170148  Sterimol/B1: 3.20144  Sterimol/B2: 4.80475  Sterimol/B3: 6.04106
  Sterimol/B4: 6.52843  Sterimol/L: 15.666 
 
 Surface and Volume Properties
  Accessible surface: 597.378  Positive charged surface: 281.71  Negative charged surface: 315.669  Volume: 361.875
  Hydrophobic surface: 448.253  Hydrophilic surface: 149.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.