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PUBCHEM-ZINC05127879

 MMsINC code: MMs03206314
Type: Neutral
Formula: C12H16N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NC1CCCCC1N
InChI:   InChI=1/C12H16N4O4/c13-9-3-1-2-4-10(9)14-11-6-5-8(15(17)18)7-12(11)16(19)20/h5-7,9-10,14H,1-4,13H2/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.284 g/mol  logS: -3.40908  SlogP: 2.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16585  Sterimol/B1: 2.53877  Sterimol/B2: 3.87199  Sterimol/B3: 4.34875
  Sterimol/B4: 6.30467  Sterimol/L: 13.5031 
 
 Surface and Volume Properties
  Accessible surface: 469.592  Positive charged surface: 246.74  Negative charged surface: 222.852  Volume: 243.875
  Hydrophobic surface: 262.707  Hydrophilic surface: 206.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03206315
PUBCHEM-ZINC05127879