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IFLAB-ZINC04247093

 MMsINC code: MMs02028544
Type: Neutral
Formula: C12H11N3O6
SMILES:   O(C(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC#C
InChI:   InChI=1/C12H11N3O6/c1-2-7-21-12(16)5-6-13-10-4-3-9(14(17)18)8-11(10)15(19)20/h1,3-4,8,13H,5-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.235 g/mol  logS: -3.97054  SlogP: 1.48141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0101148  Sterimol/B1: 2.44992  Sterimol/B2: 2.51514  Sterimol/B3: 4.66787
  Sterimol/B4: 4.74488  Sterimol/L: 18.7092 
 
 Surface and Volume Properties
  Accessible surface: 521.823  Positive charged surface: 210.76  Negative charged surface: 311.064  Volume: 248.75
  Hydrophobic surface: 286.371  Hydrophilic surface: 235.452
 
 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.