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PUBCHEM-ZINC04114012

 MMsINC code: MMs03092228
Type: Neutral
Formula: C17H18N4O4
SMILES:   OC(=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)/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.355 g/mol  logS: -4.07485  SlogP: 4.3112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243732  Sterimol/B1: 2.1453  Sterimol/B2: 3.05694  Sterimol/B3: 3.79207
  Sterimol/B4: 8.17243  Sterimol/L: 19.1948 
 
 Surface and Volume Properties
  Accessible surface: 615.442  Positive charged surface: 343.023  Negative charged surface: 272.419  Volume: 314.75
  Hydrophobic surface: 426.715  Hydrophilic surface: 188.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03092229
PUBCHEM-ZINC04114012