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PUBCHEM-ZINC05594052

 MMsINC code: MMs03317573
Type: Neutral
Formula: C23H19N5O3
SMILES:   O1N=C(CC1c1ccc([N+](=O)[O-])cc1)c1ccc(NCc2[nH]c3c(n2)cccc3)c
c1
InChI:   InChI=1/C23H19N5O3/c29-28(30)18-11-7-16(8-12-18)22-13-21(27-31-22)15-5-9-17(10-6-15)24-14-23-25-19-3-1-2-4-20(19)26-23/h1-12,22,24H,13-14H2,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.437 g/mol  logS: -6.32211  SlogP: 5.3108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333556  Sterimol/B1: 3.24008  Sterimol/B2: 3.84369  Sterimol/B3: 4.08773
  Sterimol/B4: 4.24978  Sterimol/L: 24.2353 
 
 Surface and Volume Properties
  Accessible surface: 711.236  Positive charged surface: 367.158  Negative charged surface: 344.077  Volume: 380.375
  Hydrophobic surface: 515.794  Hydrophilic surface: 195.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.