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CHEMBRIDGE-ZINC03878518

 MMsINC code: MMs00755921
Type: Neutral
Formula: C13H13N3O6
SMILES:   O(C(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC#C
InChI:   InChI=1/C13H13N3O6/c1-2-8-22-13(17)4-3-7-14-11-6-5-10(15(18)19)9-12(11)16(20)21/h1,5-6,9,14H,3-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.262 g/mol  logS: -4.17231  SlogP: 1.87151  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0101474  Sterimol/B1: 2.41678  Sterimol/B2: 2.55036  Sterimol/B3: 3.11358
  Sterimol/B4: 6.26936  Sterimol/L: 19.771 
 
 Surface and Volume Properties
  Accessible surface: 555.055  Positive charged surface: 240.805  Negative charged surface: 314.25  Volume: 264.625
  Hydrophobic surface: 320.013  Hydrophilic surface: 235.042
 
 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.