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PUBCHEM-ZINC05732704

 MMsINC code: MMs03363957
Type: Neutral
Formula: C19H15N5O4
SMILES:   O(C)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1N=Nc1ccc(O)cc1
InChI:   InChI=1/C19H15N5O4/c1-28-19-12-15(22-20-13-2-7-16(8-3-13)24(26)27)6-11-18(19)23-21-14-4-9-17(25)10-5-14/h2-12,25H,1H3/b22-20+,23-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.36 g/mol  logS: -5.64914  SlogP: 6.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00182498  Sterimol/B1: 2.33854  Sterimol/B2: 2.36882  Sterimol/B3: 2.38018
  Sterimol/B4: 8.45863  Sterimol/L: 22.1007 
 
 Surface and Volume Properties
  Accessible surface: 666.047  Positive charged surface: 360.478  Negative charged surface: 305.569  Volume: 335.5
  Hydrophobic surface: 525.885  Hydrophilic surface: 140.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.