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PUBCHEM-ZINC01731600

 MMsINC code: MMs02819413
Type: Neutral
Formula: C12H16N4O7
SMILES:   O(C(=O)C)CCn1c(ncc1[N+](=O)[O-])\C=[N+](/[O-])\CCOC(=O)C
InChI:   InChI=1/C12H16N4O7/c1-9(17)22-5-3-14(19)8-11-13-7-12(16(20)21)15(11)4-6-23-10(2)18/h7-8H,3-6H2,1-2H3/b14-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.281 g/mol  logS: -2.08165  SlogP: 0.1131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085133  Sterimol/B1: 2.37437  Sterimol/B2: 3.20749  Sterimol/B3: 4.46662
  Sterimol/B4: 9.5315  Sterimol/L: 15.9358 
 
 Surface and Volume Properties
  Accessible surface: 582.165  Positive charged surface: 351.443  Negative charged surface: 230.722  Volume: 281.125
  Hydrophobic surface: 387.99  Hydrophilic surface: 194.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.