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PUBCHEM-ZINC01057956

 MMsINC code: MMs02762194
Type: Neutral
Formula: C23H16N4O5
SMILES:   o1c(ccc1\C=N\c1n2c(nc1-c1occc1)C=CC=C2)-c1ccc([N+](=O)[O-])c
c1OC
InChI:   InChI=1/C23H16N4O5/c1-30-20-13-15(27(28)29)7-9-17(20)18-10-8-16(32-18)14-24-23-22(19-5-4-12-31-19)25-21-6-2-3-11-26(21)23/h2-14H,1H3/b24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.404 g/mol  logS: -7.80171  SlogP: 5.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098254  Sterimol/B1: 2.48918  Sterimol/B2: 4.54178  Sterimol/B3: 6.61594
  Sterimol/B4: 8.32707  Sterimol/L: 18.7191 
 
 Surface and Volume Properties
  Accessible surface: 711.525  Positive charged surface: 373.807  Negative charged surface: 337.717  Volume: 383.375
  Hydrophobic surface: 582.519  Hydrophilic surface: 129.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.