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SIAL-ZINC04517585

 MMsINC code: MMs03916366
Type: Neutral
Formula: C11H12N4O7
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC(=O)N
InChI:   InChI=1/C11H12N4O7/c12-10(16)4-3-8(11(17)18)13-7-2-1-6(14(19)20)5-9(7)15(21)22/h1-2,5,8,13H,3-4H2,(H2,12,16)(H,17,18)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.238 g/mol  logS: -3.11989  SlogP: 0.6336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155233  Sterimol/B1: 2.56402  Sterimol/B2: 5.04417  Sterimol/B3: 5.26974
  Sterimol/B4: 5.89293  Sterimol/L: 14.5901 
 
 Surface and Volume Properties
  Accessible surface: 501.366  Positive charged surface: 228.431  Negative charged surface: 272.936  Volume: 246
  Hydrophobic surface: 154.155  Hydrophilic surface: 347.211
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03916367
SIAL-ZINC04517585