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PUBCHEM-ZINC04517182

 MMsINC code: MMs03127362
Type: Neutral
Formula: C12H16N4O6
SMILES:   OC(=O)C(N)CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.282 g/mol  logS: -3.05431  SlogP: 1.4971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289413  Sterimol/B1: 2.62283  Sterimol/B2: 2.9173  Sterimol/B3: 3.48942
  Sterimol/B4: 6.78079  Sterimol/L: 17.9931 
 
 Surface and Volume Properties
  Accessible surface: 540.614  Positive charged surface: 273.814  Negative charged surface: 266.801  Volume: 264
  Hydrophobic surface: 228.213  Hydrophilic surface: 312.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.