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PUBCHEM-ZINC04114012

 MMsINC code: MMs03092229
Type: Ionized
Formula: C17H17N4O4-
SMILES:   O=C([O-])CCCN(C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C17H18N4O4/c1-20(12-2-3-17(22)23)15-8-4-13(5-9-15)18-19-14-6-10-16(11-7-14)21(24)25/h4-11H,2-3,12H2,1H3,(H,22,23)/p-1/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.347 g/mol  logS: -4.3353  SlogP: 2.9765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285408  Sterimol/B1: 2.37158  Sterimol/B2: 3.00407  Sterimol/B3: 3.54168
  Sterimol/B4: 8.13317  Sterimol/L: 19.3469 
 
 Surface and Volume Properties
  Accessible surface: 616.281  Positive charged surface: 324.929  Negative charged surface: 291.352  Volume: 315.25
  Hydrophobic surface: 429.642  Hydrophilic surface: 186.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03092228
PUBCHEM-ZINC04114012