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PUBCHEM-ZINC05635092

MMsINC code: MMs03331071

Type: Neutral
Formula: C19H16N6O3
SMILES:   O=C(Nc1nc2c(n1Cc1ccccc1)cccc2)c1n(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C19H16N6O3/c1-23-17(16(11-20-23)25(27)28)18(26)22-19-21-14-9-5-6-10-15(14)24(19)12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,21,22,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.7976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.376 g/mol  logS: -5.31142  SlogP: 3.6042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115626  Sterimol/B1: 2.1666  Sterimol/B2: 4.96039  Sterimol/B3: 5.43462
  Sterimol/B4: 7.09182  Sterimol/L: 15.0518 
 
 Surface and Volume Properties
  Accessible surface: 596.93  Positive charged surface: 325.484  Negative charged surface: 271.446  Volume: 340.375
  Hydrophobic surface: 438.85  Hydrophilic surface: 158.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.