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IBS-ZINC04819725

 MMsINC code: MMs01898660
Type: Ionized
Formula: C19H16N5O4-
SMILES:   O=C([O-])c1ccc(-n2c(C)c(cc2C)\C=N\Nc2ncc([N+](=O)[O-])cc2)cc
1
InChI:   InChI=1/C19H17N5O4/c1-12-9-15(10-21-22-18-8-7-17(11-20-18)24(27)28)13(2)23(12)16-5-3-14(4-6-16)19(25)26/h3-11H,1-2H3,(H,20,22)(H,25,26)/p-1/b21-10+

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Potential Energy
Epot(MMFF94)=111.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.368 g/mol  logS: -3.86798  SlogP: 2.20684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172094  Sterimol/B1: 2.53611  Sterimol/B2: 2.53659  Sterimol/B3: 3.18857
  Sterimol/B4: 8.95023  Sterimol/L: 19.4438 
 
 Surface and Volume Properties
  Accessible surface: 638.158  Positive charged surface: 325.991  Negative charged surface: 312.167  Volume: 344.875
  Hydrophobic surface: 398.515  Hydrophilic surface: 239.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01898659
IBS-ZINC04819725