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ASINEX-ZINC04043673

 MMsINC code: MMs00298099
Type: Neutral
Formula: C11H14N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CCN(CC1)C
InChI:   InChI=1/C11H14N4O4/c1-12-4-6-13(7-5-12)10-3-2-9(14(16)17)8-11(10)15(18)19/h2-3,8H,4-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -2.93948  SlogP: 1.2548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972175  Sterimol/B1: 3.57825  Sterimol/B2: 3.60271  Sterimol/B3: 3.67167
  Sterimol/B4: 5.54421  Sterimol/L: 14.3083 
 
 Surface and Volume Properties
  Accessible surface: 450.643  Positive charged surface: 270.307  Negative charged surface: 180.337  Volume: 230
  Hydrophobic surface: 291.195  Hydrophilic surface: 159.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00298100
ASINEX-ZINC04043673