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NCID-ZINC05053099

 MMsINC code: MMs02434405
Type: Neutral
Formula: C10H11N3O6
SMILES:   O(C(=O)C)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H11N3O6/c1-7(14)19-5-4-11-9-3-2-8(12(15)16)6-10(9)13(17)18/h2-3,6,11H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.213 g/mol  logS: -3.17733  SlogP: 1.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498115  Sterimol/B1: 2.5086  Sterimol/B2: 3.99691  Sterimol/B3: 4.16366
  Sterimol/B4: 4.69219  Sterimol/L: 15.2682 
 
 Surface and Volume Properties
  Accessible surface: 474.039  Positive charged surface: 221.674  Negative charged surface: 252.365  Volume: 221.125
  Hydrophobic surface: 265.752  Hydrophilic surface: 208.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.